N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 369593
• 分子式: C20H19F3N4O3
• 平均质量: 420.3850696
• 单一同位素质量: 420.14092515
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C20H19F3N4O3/c1-29-17-7-4-8-18(30-2)15(17)10-24-19(28)16-12-27(26-25-16)11-13-5-3-6-14(9-13)20(21,22)23/h3-9,12H,10-11H2,1-2H3,(H,24,28)
• InChIKey: PCMVGNQOYLSWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2,6-dimethoxybenzyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4918485
• LogD (pH = 7.4): 3.491815
• Log P: 3.491849
• 摩尔折射率: 115.0468 cm^3
• 极化性: 38.096268 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
• Acid pKa: 11.457244
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -6.07
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6