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2-methyl-4-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}butan-2-ol
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ChemBase ID:
320029
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Molecular Formular:
C21H29N3O2
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Molecular Mass:
355.47386
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Monoisotopic Mass:
355.22597718
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SMILES and InChIs
SMILES:
c12c(n[nH]c2CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1ccc(cc1)CCC(O)(C)C
InChI:
InChI=1S/C21H29N3O2/c1-14(2)19-17-13-24(12-10-18(17)22-23-19)20(25)16-7-5-15(6-8-16)9-11-21(3,4)26/h5-8,14,26H,9-13H2,1-4H3,(H,22,23)
InChIKey:
CWLBYARWPSRWSX-UHFFFAOYSA-N
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Cite this record
CBID:320029 http://www.chembase.cn/molecule-320029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-4-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}butan-2-ol
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IUPAC Traditional name
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4-(4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
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Synonyms
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4-{4-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]phenyl}-2-methyl-2-butanol
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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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14.363521
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.068521
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LogD (pH = 7.4)
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3.0690014
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Log P
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3.0690076
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Molar Refractivity
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105.5491 cm3
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Polarizability
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39.54421 Å3
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Polar Surface Area
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69.22 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.12
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LOG S
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-3.6
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Polar Surface Area
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69.22 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent