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

• ChemBase编号: 822826
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H31N5O2/c1-19(20-8-4-3-5-9-20)28-27(34)26-23-18-31(13-12-25(23)32(29-26)14-15-33)17-21-16-30(2)24-11-7-6-10-22(21)24/h3-11,16,19,33H,12-15,17-18H2,1-2H3,(H,28,34)
• InChIKey: OEWBJBOYFMKEJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88424516
• LogD (pH = 7.4): 2.5791585
• Log P: 3.0317147
• 摩尔折射率: 146.3242 cm^3
• 极化性: 52.121643 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: 3.24
• LOG S: -6.11
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 7