3-(2-fluorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 390722
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)NCCc1ncnn1C
• InChI: InChI=1S/C18H17FN4O/c1-23-17(21-12-22-23)9-10-20-18(24)14-6-4-5-13(11-14)15-7-2-3-8-16(15)19/h2-8,11-12H,9-10H2,1H3,(H,20,24)
• InChIKey: PLIJTMCRDZCHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2'-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.005266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6133795
• LogD (pH = 7.4): 2.6134808
• Log P: 2.6134822
• 摩尔折射率: 102.1022 cm^3
• 极化性: 34.71998 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5