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

• ChemBase编号: 398496
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: n1(c2cc(C(=O)NC(c3c(C(F)(F)F)cccc3)C)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H15F3N4O/c1-12(15-7-2-3-8-16(15)18(19,20)21)24-17(26)13-5-4-6-14(9-13)25-10-22-23-11-25/h2-12H,1H3,(H,24,26)
• InChIKey: NFBHKGURXZIKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8690357
• LogD (pH = 7.4): 2.86917
• Log P: 2.8691716
• 摩尔折射率: 103.2028 cm^3
• 极化性: 33.676945 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: 2.97
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5