5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 501866
• Molecular Formular: C27H38N6O3
• Molecular Mass: 494.62902
• Monoisotopic Mass: 494.30053911
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nn(c2CC1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C)CCC(C)C
• InChI: InChI=1S/C27H38N6O3/c1-19(2)11-15-32-24-12-14-31(18-23(24)25(29-32)26(34)28-13-16-36-5)17-22-20(3)30(4)33(27(22)35)21-9-7-6-8-10-21/h6-10,19H,11-18H2,1-5H3,(H,28,34)
• InChIKey: JHOZDHFTUVLUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34123266
• LogD (pH = 7.4): 1.7725332
• Log P: 1.9501283
• Molar Refractivity: 154.1577 cm^3
• Polarizability: 53.57394 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.51
• Polar Surface Area: 86.32 Å^2
• Rotatable Bonds: 8