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

• ChemBase编号: 505423
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCOc1cccnc1
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)14-4-1-3-13(9-14)11-26-12-16(24-25-26)17(27)23-7-8-28-15-5-2-6-22-10-15/h1-6,9-10,12H,7-8,11H2,(H,23,27)
• InChIKey: CYWTUPOPQNJRJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.439813
• LogD (pH = 7.4): 2.5081124
• Log P: 2.5090954
• 摩尔折射率: 105.9031 cm^3
• 极化性: 34.71738 Å^3
• 极化表面积: 81.93 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: 2.37
• LOG S: -5.43
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7