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

• ChemBase编号: 673899
• 分子式: C12H11FN4O
• 平均质量: 246.2403432
• 单一同位素质量: 246.09168921
• SMILES: c1(nc(n[nH]1)C1CC1)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H11FN4O/c13-8-2-1-3-9(6-8)14-12(18)11-15-10(16-17-11)7-4-5-7/h1-3,6-7H,4-5H2,(H,14,18)(H,15,16,17)
• InChIKey: YBUKYNAGFPGMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.674914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4385805
• LogD (pH = 7.4): 1.7262841
• Log P: 2.4658675
• 摩尔折射率: 66.1702 cm^3
• 极化性: 23.339045 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3