1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 535353
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1n(ccc1)c1cnccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccn1c1cccnc1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H28N6O/c1-29(2)26(33)25-23-19-30(18-22-11-7-14-31(22)21-10-6-13-27-16-21)15-12-24(23)32(28-25)17-20-8-4-3-5-9-20/h3-11,13-14,16H,12,15,17-19H2,1-2H3
• InChIKey: WEJZAVHQYDSSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.4253756
• LogD (pH = 7.4): 2.7685215
• Log P: 2.870327
• 摩尔折射率: 151.9996 cm^3
• 极化性: 49.78224 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.18
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6