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

• ChemBase编号: 523481
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: n1(c(n[nH]c1=O)C1CCCCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C11H17N3O3/c15-9(16)6-7-14-10(12-13-11(14)17)8-4-2-1-3-5-8/h8H,1-7H2,(H,13,17)(H,15,16)
• InChIKey: MFKLCDCPXVCQOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3801265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3423594
• LogD (pH = 7.4): -1.4115427
• Log P: 1.4923159
• 摩尔折射率: 60.0485 cm^3
• 极化性: 23.218704 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.54
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4