N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456738
• 分子式: C18H13F5N4O
• 平均质量: 396.314036
• 单一同位素质量: 396.10095216
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1nnn(c1)Cc1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C18H13F5N4O/c19-13-5-6-14(18(21,22)23)12(7-13)8-24-17(28)16-10-27(26-25-16)9-11-3-1-2-4-15(11)20/h1-7,10H,8-9H2,(H,24,28)
• InChIKey: ZNSRUYLLLXCCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[5-fluoro-2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.603505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.092595
• LogD (pH = 7.4): 4.0925713
• Log P: 4.092595
• 摩尔折射率: 102.5532 cm^3
• 极化性: 32.62995 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5