N-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 647937
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H15FN4O/c18-13-7-4-8-14(11-13)19-17(23)16-20-15(21-22-16)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,23)(H,20,21,22)
• InChIKey: ONNCYMGNIVWVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.780983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9555004
• LogD (pH = 7.4): 3.3124757
• Log P: 3.977027
• 摩尔折射率: 88.0939 cm^3
• 极化性: 31.672127 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: 3.39
• LOG S: -4.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5