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

• ChemBase编号: 642873
• 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)cc(c3)F)ccc2)cnnc1
• Canonical SMILES: Fc1cc(CNC(=O)c2cccc(c2)n2cnnc2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-14-5-11(4-13(7-14)17(19,20)21)8-22-16(26)12-2-1-3-15(6-12)25-9-23-24-10-25/h1-7,9-10H,8H2,(H,22,26)
• InChIKey: XYTBWOTYEKBEHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149918
• 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: 31.656216 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: 2.52
• LOG S: -4.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5