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

• ChemBase编号: 427271
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C28H31N5O3/c1-19(20-7-3-2-4-8-20)30-28(36)27-23-18-32(14-13-25(23)33(31-27)15-16-34)26(35)12-11-21-17-29-24-10-6-5-9-22(21)24/h2-10,17,19,29,34H,11-16,18H2,1H3,(H,30,36)
• InChIKey: HZIWINQIWDNKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-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: 14.053696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5893679
• LogD (pH = 7.4): 2.5893683
• Log P: 2.5893683
• 摩尔折射率: 150.409 cm^3
• 极化性: 53.792355 Å^3
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -6.62
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 8