N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 478003
• 分子式: C20H18F3N5O3
• 平均质量: 433.3838296
• 单一同位素质量: 433.13617412
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O3/c1-31-14-8-6-13(7-9-14)25-19(30)17-12-28(27-26-17)11-10-24-18(29)15-4-2-3-5-16(15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)
• InChIKey: PJWXGHQBULCCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)benzoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.591344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0941792
• LogD (pH = 7.4): 3.0941532
• Log P: 3.0941796
• 摩尔折射率: 118.9809 cm^3
• 极化性: 38.72498 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.51
• LOG S: -5.74
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6