1-[(2,6-difluorophenyl)methyl]-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 372830
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C)C
• InChI: InChI=1S/C20H20F2N4O2/c1-13(14-7-4-5-10-19(14)28-3)25(2)20(27)18-12-26(24-23-18)11-15-16(21)8-6-9-17(15)22/h4-10,12-13H,11H2,1-3H3
• InChIKey: XEMFNVXJRMCTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[1-(2-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): 3.6973264
• LogD (pH = 7.4): 3.6973267
• Log P: 3.6973267
• 摩尔折射率: 112.3582 cm^3
• 极化性: 37.50275 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: 2.86
• LOG S: -4.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5