4-(3-cyclohexyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase编号: 379502
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(c(n[nH]c1=O)C1CCCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(n[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C15H17N3O3/c19-14(20)11-6-8-12(9-7-11)18-13(16-17-15(18)21)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,21)(H,19,20)
• InChIKey: TZYRZVLZFOXCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC传统名: 4-(3-cyclohexyl-5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
• 别名: 4-(3-cyclohexyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.038582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.620356
• LogD (pH = 7.4): -0.046004802
• Log P: 3.0928612
• 摩尔折射率: 76.2983 cm^3
• 极化性: 29.025364 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.42
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3