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

• ChemBase编号: 619133
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-29-16-20(21-9-5-6-10-23(21)29)17-30-12-11-24-22(18-30)25(28-31(24)13-14-32)26(33)27-15-19-7-3-2-4-8-19/h2-10,16,32H,11-15,17-18H2,1H3,(H,27,33)
• InChIKey: XBLMLAJPGIYOEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4676134
• LogD (pH = 7.4): 2.162545
• Log P: 2.6151397
• 摩尔折射率: 141.9054 cm^3
• 极化性: 50.27783 Å^3
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.7
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 7