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

• ChemBase编号: 656538
• 分子式: C13H11N5O2S
• 平均质量: 301.32374
• 单一同位素质量: 301.06334562
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccn[nH]1
• InChI: InChI=1S/C13H11N5O2S/c19-11(20)8-21-13-17-16-12(10-6-7-14-15-10)18(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,19,20)
• InChIKey: VFYIOSRKBQIBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8162832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18564819
• LogD (pH = 7.4): -1.7539556
• Log P: 1.5040306
• 摩尔折射率: 101.3535 cm^3
• 极化性: 30.89378 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.12
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5