2-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 697174
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(n2c(nnc2C)SCC(=O)O)n(nc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)C
• InChI: InChI=1S/C10H13N5O2S/c1-6-4-8(14(3)13-6)15-7(2)11-12-10(15)18-5-9(16)17/h4H,5H2,1-3H3,(H,16,17)
• InChIKey: CGMCPBRLKRLZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2,5-dimethylpyrazol-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.364706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9115219
• LogD (pH = 7.4): -3.3286862
• Log P: -0.75005907
• 摩尔折射率: 89.8759 cm^3
• 极化性: 25.329893 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.59
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4