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

• ChemBase编号: 546568
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C23H25N5O/c1-17-8-4-5-10-20(17)15-27-16-21(24-25-27)23(29)26(3)12-13-28-18(2)14-19-9-6-7-11-22(19)28/h4-11,14,16H,12-13,15H2,1-3H3
• InChIKey: MLQHOBHTXWRBEI-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-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-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): 4.2656875
• LogD (pH = 7.4): 4.2656875
• Log P: 4.2656875
• 摩尔折射率: 126.6939 cm^3
• 极化性: 44.3178 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6