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

• ChemBase编号: 605700
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1)C)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cnn(c1C)C)C)NCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15-17(12-23-25(15)2)13-27-10-9-19-18(14-27)20(24-26(19)3)21(28)22-11-16-7-5-4-6-8-16/h4-8,12H,9-11,13-14H2,1-3H3,(H,22,28)
• InChIKey: HEXLDSMEFGUQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(1,5-dimethyl-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-dimethylpyrazol-4-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-[(1,5-dimethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29518747
• LogD (pH = 7.4): 1.5136812
• Log P: 1.6102251
• 摩尔折射率: 133.683 cm^3
• 极化性: 41.177536 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.89
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5