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

• ChemBase编号: 824968
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)c1ccc(cc1)O
• InChI: InChI=1S/C15H15N5O3S/c1-9-7-12(19(2)18-9)20-14(10-3-5-11(21)6-4-10)16-17-15(20)24-8-13(22)23/h3-7,21H,8H2,1-2H3,(H,22,23)
• InChIKey: NHLPGQDNLHBGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4058824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1903982
• LogD (pH = 7.4): -1.6885134
• Log P: 0.95687306
• 摩尔折射率: 122.5177 cm^3
• 极化性: 34.374363 Å^3
• 极化表面积: 106.06 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.5
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5