2-[5-(dimethyl-1,2-oxazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 660148
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1c(onc1C)C
• Canonical SMILES: CSCCc1nc(n(n1)CC(=O)O)c1c(C)noc1C
• InChI: InChI=1S/C12H16N4O3S/c1-7-11(8(2)19-15-7)12-13-9(4-5-20-3)14-16(12)6-10(17)18/h4-6H2,1-3H3,(H,17,18)
• InChIKey: VAHKNNQPYUHFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(dimethyl-1,2-oxazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(dimethyl-1,2-oxazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(3,5-dimethylisoxazol-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.137388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17621647
• LogD (pH = 7.4): -1.5406717
• Log P: 1.55562
• 摩尔折射率: 98.2105 cm^3
• 极化性: 28.836998 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.92
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6