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

• ChemBase编号: 512305
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C23H25N5O2/c1-17-14-19-6-4-5-7-22(19)28(17)13-12-26(2)23(29)21-16-27(25-24-21)15-18-8-10-20(30-3)11-9-18/h4-11,14,16H,12-13,15H2,1-3H3
• InChIKey: VYHJXWYAAHNYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5945947
• LogD (pH = 7.4): 3.594595
• Log P: 3.594595
• 摩尔折射率: 128.1159 cm^3
• 极化性: 45.056458 Å^3
• 极化表面积: 65.18 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.28
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6