N-benzyl-1-methyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 618749
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccn1)C)NCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-25-19-10-12-26(14-17-9-5-6-11-22-17)15-18(19)20(24-25)21(27)23-13-16-7-3-2-4-8-16/h2-9,11H,10,12-15H2,1H3,(H,23,27)
• InChIKey: BJVPEHUVQVBBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2818711
• LogD (pH = 7.4): 1.8322127
• Log P: 1.8466032
• 摩尔折射率: 116.9508 cm^3
• 极化性: 39.94627 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: -4.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5