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

• ChemBase编号: 365453
• 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)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nnn(c2)Cc2c(F)cccc2F)cccc1OC
• InChI: InChI=1S/C20H20F2N4O3/c1-28-18-8-3-5-13(19(18)29-2)9-10-23-20(27)17-12-26(25-24-17)11-14-15(21)6-4-7-16(14)22/h3-8,12H,9-11H2,1-2H3,(H,23,27)
• InChIKey: KAMURAKFEHSGPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.188065
• LogD (pH = 7.4): 3.188047
• Log P: 3.1880655
• 摩尔折射率: 114.2609 cm^3
• 极化性: 38.23263 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 2.53
• LOG S: -5.26
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6