N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 442611
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C24H27N5O/c1-19-17-21-12-6-7-13-23(21)29(19)16-15-27(2)24(30)22-18-28(26-25-22)14-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-13,17-18H,8,11,14-16H2,1-2H3
• InChIKey: OBERCNQDAHJMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.485496
• LogD (pH = 7.4): 4.485496
• Log P: 4.485496
• 摩尔折射率: 131.0087 cm^3
• 极化性: 46.165558 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 4.17
• LOG S: -6.58
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 8