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

• ChemBase编号: 315096
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c(n[nH]c1C)CNC(=O)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H15FN4O/c1-11-20-16(22-21-11)10-19-17(23)13-7-5-12(6-8-13)14-3-2-4-15(18)9-14/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: NRZGTAIIBRXYCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.858524
• LogD (pH = 7.4): 2.849532
• Log P: 2.8589807
• 摩尔折射率: 86.8112 cm^3
• 极化性: 32.87611 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: 1.98
• LOG S: -3.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4