N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 424160
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: n1(c2cc(C(=O)NCc3cc(C(F)(F)F)ccc3F)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-15-5-4-13(17(19,20)21)6-12(15)8-22-16(26)11-2-1-3-14(7-11)25-9-23-24-10-25/h1-7,9-10H,8H2,(H,22,26)
• InChIKey: KOOOAHSXMDKTME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5951626
• LogD (pH = 7.4): 2.5952969
• Log P: 2.5952985
• 摩尔折射率: 99.0004 cm^3
• 极化性: 31.656134 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.79
• LOG S: -4.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5