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

• ChemBase编号: 463116
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C18H19F3N6O/c1-2-25(9-10-26-8-4-7-22-26)17(28)16-13-27(24-23-16)12-14-5-3-6-15(11-14)18(19,20)21/h3-8,11,13H,2,9-10,12H2,1H3
• InChIKey: VISAZECBLLMMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8926506
• LogD (pH = 7.4): 2.8927815
• Log P: 2.8927832
• 摩尔折射率: 120.1455 cm^3
• 极化性: 35.400333 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 2.17
• LOG S: -4.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6