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1-methyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
340886
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Molecular Formular:
C23H29N5OS
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Molecular Mass:
423.57426
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Monoisotopic Mass:
423.20928157
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SMILES and InChIs
SMILES:
c12c(nn(c1CCC(C2)N(Cc1nc(sc1)C)C)C)C(=O)NCCc1ccccc1
Canonical SMILES:
CN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)Cc1csc(n1)C
InChI:
InChI=1S/C23H29N5OS/c1-16-25-18(15-30-16)14-27(2)19-9-10-21-20(13-19)22(26-28(21)3)23(29)24-12-11-17-7-5-4-6-8-17/h4-8,15,19H,9-14H2,1-3H3,(H,24,29)
InChIKey:
OOOPPGQRHLQYJJ-UHFFFAOYSA-N
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Cite this record
CBID:340886 http://www.chembase.cn/molecule-340886.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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1-methyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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1-methyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-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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14.291418
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.125802
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LogD (pH = 7.4)
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2.7098837
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Log P
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3.0005853
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Molar Refractivity
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132.5816 cm3
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Polarizability
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45.834427 Å3
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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3.44
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LOG S
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-5.56
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent