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

• ChemBase编号: 623373
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1nnn(c1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C20H21FN4O2/c1-14(15-8-10-17(27-3)11-9-15)24(2)20(26)19-13-25(23-22-19)12-16-6-4-5-7-18(16)21/h4-11,13-14H,12H2,1-3H3
• InChIKey: PHAOILVYXQHJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-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): 3.5546246
• LogD (pH = 7.4): 3.5546248
• Log P: 3.5546248
• 摩尔折射率: 112.1418 cm^3
• 极化性: 37.772976 Å^3
• 极化表面积: 60.25 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: 2.72
• LOG S: -3.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5