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

• ChemBase编号: 701427
• 分子式: C20H20F2N4O3
• 平均质量: 402.3946064
• 单一同位素质量: 402.15034696
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H20F2N4O3/c1-25(10-13-7-8-18(28-2)19(9-13)29-3)20(27)17-12-26(24-23-17)11-14-15(21)5-4-6-16(14)22/h4-9,12H,10-11H2,1-3H3
• InChIKey: HSIVBPWATKWUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(3,4-dimethoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1230803
• LogD (pH = 7.4): 3.1230803
• Log P: 3.1230803
• 摩尔折射率: 114.4026 cm^3
• 极化性: 38.23045 Å^3
• 极化表面积: 69.48 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: 2.29
• LOG S: -3.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5