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

• ChemBase编号: 716336
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)C(c1ccccc1)O
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)C(c1ccccc1)O
• InChI: InChI=1S/C16H17N5O3S/c1-10-8-12(20(2)19-10)21-15(14(24)11-6-4-3-5-7-11)17-18-16(21)25-9-13(22)23/h3-8,14,24H,9H2,1-2H3,(H,22,23)
• InChIKey: JQITUJHVMJZESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2898002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85336435
• LogD (pH = 7.4): -2.2297952
• Log P: 0.3462724
• 摩尔折射率: 115.936 cm^3
• 极化性: 35.567486 Å^3
• 极化表面积: 106.06 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: 2
• Log P: -0.52
• LOG S: -2.29
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 6