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N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(4-methyl-2-oxopentanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
323475
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Molecular Formular:
C24H30N4O4
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Molecular Mass:
438.5194
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Monoisotopic Mass:
438.22670546
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)C(=O)CC(C)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
Canonical SMILES:
COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)C(=O)CC(C)C)C(=O)NC1CC1
InChI:
InChI=1S/C24H30N4O4/c1-15(2)11-21(29)24(31)27-10-9-20-19(14-27)22(23(30)25-17-7-8-17)26-28(20)13-16-5-4-6-18(12-16)32-3/h4-6,12,15,17H,7-11,13-14H2,1-3H3,(H,25,30)
InChIKey:
VUWUTMYREPWRMN-UHFFFAOYSA-N
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Cite this record
CBID:323475 http://www.chembase.cn/molecule-323475.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(4-methyl-2-oxopentanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(4-methyl-2-oxopentanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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N-cyclopropyl-1-(3-methoxybenzyl)-5-(4-methyl-2-oxopentanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.097308
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.5144608
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LogD (pH = 7.4)
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2.5144615
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Log P
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2.5144615
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Molar Refractivity
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132.0854 cm3
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Polarizability
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45.800587 Å3
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Polar Surface Area
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93.53 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.56
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LOG S
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-5.76
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Polar Surface Area
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93.53 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent