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

• ChemBase编号: 502058
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nn(c2CC1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(=O)n(n(c1C)C)c1ccccc1)C)NCc1ccccc1
• InChI: InChI=1S/C27H30N6O2/c1-19-22(27(35)33(31(19)3)21-12-8-5-9-13-21)17-32-15-14-24-23(18-32)25(29-30(24)2)26(34)28-16-20-10-6-4-7-11-20/h4-13H,14-18H2,1-3H3,(H,28,34)
• InChIKey: DAIRLCGTWRSESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4724292
• LogD (pH = 7.4): 1.9226079
• Log P: 2.110659
• 摩尔折射率: 149.3046 cm^3
• 极化性: 51.415455 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.69
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 6