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

• ChemBase编号: 831354
• 分子式: C21H22F2N4O3
• 平均质量: 416.4211864
• 单一同位素质量: 416.16599702
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2nnn(c2)Cc2c(F)cccc2F)C)ccc1OC
• InChI: InChI=1S/C21H22F2N4O3/c1-26(10-9-14-7-8-19(29-2)20(11-14)30-3)21(28)18-13-27(25-24-18)12-15-16(22)5-4-6-17(15)23/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: IJJGASRJSQACFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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): 3.4117415
• LogD (pH = 7.4): 3.4117415
• Log P: 3.4117415
• 摩尔折射率: 119.1576 cm^3
• 极化性: 40.057114 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.25
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6