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

• ChemBase编号: 790383
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCc2cc(C(F)(F)F)ccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)13-5-3-4-12(10-13)8-9-22-17(26)15-7-2-1-6-14(15)16-23-11-24-25-16/h1-7,10-11H,8-9H2,(H,22,26)(H,23,24,25)
• InChIKey: DTLYBQSTAICPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.854531
• LogD (pH = 7.4): 3.8392215
• Log P: 3.8547695
• 摩尔折射率: 103.647 cm^3
• 极化性: 33.679108 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6