N-[2-(2-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 512966
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)NCCc1ccccc1F
• InChI: InChI=1S/C17H15FN4O/c18-15-7-2-1-4-12(15)8-9-19-17(23)14-6-3-5-13(10-14)16-20-11-21-22-16/h1-7,10-11H,8-9H2,(H,19,23)(H,20,21,22)
• InChIKey: HHUJPYLSHYANDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.574078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1233373
• LogD (pH = 7.4): 3.1205707
• Log P: 3.1234164
• 摩尔折射率: 97.8897 cm^3
• 极化性: 32.29418 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: 2.69
• LOG S: -3.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5