2-[3-(1H-indol-3-yl)-5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 597796
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CCN(C1CN(CC1)C)C
• Canonical SMILES: OCCn1nc(nc1CCN(C1CCN(C1)C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N6O/c1-24-9-7-15(14-24)25(2)10-8-19-22-20(23-26(19)11-12-27)17-13-21-18-6-4-3-5-16(17)18/h3-6,13,15,21,27H,7-12,14H2,1-2H3
• InChIKey: GFFSPMVYSMAPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(1H-indol-3-yl)-5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-(3-(1H-indol-3-yl)-5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.259106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8964448
• LogD (pH = 7.4): -0.28943962
• Log P: 1.7060043
• 摩尔折射率: 130.0802 cm^3
• 极化性: 42.961536 Å^3
• 极化表面积: 73.21 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: 2
• Log P: 1.19
• LOG S: -1.9
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7