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

• ChemBase编号: 474205
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccnc1)C)NCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-25-19-9-11-26(14-17-8-5-10-22-12-17)15-18(19)20(24-25)21(27)23-13-16-6-3-2-4-7-16/h2-8,10,12H,9,11,13-15H2,1H3,(H,23,27)
• InChIKey: PVMFZYMMRWAUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(3-pyridinylmethyl)-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): 0.55863893
• LogD (pH = 7.4): 1.6893227
• Log P: 1.7651314
• 摩尔折射率: 117.473 cm^3
• 极化性: 39.945427 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5