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

• ChemBase编号: 455676
• 分子式: C19H16ClF3N4O
• 平均质量: 408.8047496
• 单一同位素质量: 408.09647349
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16ClF3N4O/c20-16-7-2-1-5-14(16)11-27-12-17(25-26-27)18(28)24-9-8-13-4-3-6-15(10-13)19(21,22)23/h1-7,10,12H,8-9,11H2,(H,24,28)
• InChIKey: QFYGKKCZSAWJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.699897
• LogD (pH = 7.4): 4.6998787
• Log P: 4.6998973
• 摩尔折射率: 111.6802 cm^3
• 极化性: 36.754658 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6