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

• ChemBase编号: 669308
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(c2ccc(cc2)F)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H17FN4O/c1-11(17-21-12(2)22-23-17)20-18(24)15-5-3-4-14(10-15)13-6-8-16(19)9-7-13/h3-11H,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: IUOOEDIWWIIWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3830624
• LogD (pH = 7.4): 3.37363
• Log P: 3.3834765
• 摩尔折射率: 91.3051 cm^3
• 极化性: 34.71357 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4