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

• ChemBase编号: 604195
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H29N5O2/c1-18(19-7-3-2-4-8-19)28-26(33)25-22-17-30(12-11-24(22)31(29-25)13-14-32)16-20-15-27-23-10-6-5-9-21(20)23/h2-10,15,18,27,32H,11-14,16-17H2,1H3,(H,28,33)
• InChIKey: YYGJPWLVHFYCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(1H-indol-3-ylmethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(1H-indol-3-ylmethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-(1H-indol-3-ylmethyl)-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: 14.160158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7183132
• LogD (pH = 7.4): 2.393761
• Log P: 2.8080387
• 摩尔折射率: 141.4275 cm^3
• 极化性: 50.3595 Å^3
• 极化表面积: 86.18 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: 5
• 质子供体: 3
• Log P: 2.77
• LOG S: -5.41
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 7