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

• ChemBase编号: 627365
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccncc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C22H25N5O/c1-25(2)22(28)21-19-16-26(14-18-8-11-23-12-9-18)13-10-20(19)27(24-21)15-17-6-4-3-5-7-17/h3-9,11-12H,10,13-16H2,1-2H3
• InChIKey: XUJLJYGNGFDXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76622164
• LogD (pH = 7.4): 1.9105419
• Log P: 1.9888073
• 摩尔折射率: 122.3697 cm^3
• 极化性: 41.788532 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5