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

• ChemBase编号: 642221
• 分子式: C9H13N3O3
• 平均质量: 211.21782
• 单一同位素质量: 211.09569129
• SMILES: n1(c(n[nH]c1=O)C1CCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)C1CCC1
• InChI: InChI=1S/C9H13N3O3/c13-7(14)4-5-12-8(6-2-1-3-6)10-11-9(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
• InChIKey: NGHUVASQLABUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2199783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69662493
• LogD (pH = 7.4): -2.4172015
• Log P: 0.60317856
• 摩尔折射率: 50.8465 cm^3
• 极化性: 19.57912 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: 0.75
• LOG S: -1.38
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4