N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 434213
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1nc[nH]n1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-14-7-13(17(19,20)21)5-4-12(14)8-22-16(26)11-3-1-2-10(6-11)15-23-9-24-25-15/h1-7,9H,8H2,(H,22,26)(H,23,24,25)
• InChIKey: RDVLRMVMTWESMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.573962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7273617
• LogD (pH = 7.4): 3.724594
• Log P: 3.7274406
• 摩尔折射率: 99.1084 cm^3
• 极化性: 31.65079 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5