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

• ChemBase编号: 574401
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1(c(nnc1SCC(=O)O)c1c[nH]nc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)c1cn[nH]c1
• InChI: InChI=1S/C14H13N5O2S/c1-9-2-4-11(5-3-9)19-13(10-6-15-16-7-10)17-18-14(19)22-8-12(20)21/h2-7H,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: CSSHDJUATSZNEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7949376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3873832
• LogD (pH = 7.4): -1.1692572
• Log P: 2.0974507
• 摩尔折射率: 106.5172 cm^3
• 极化性: 32.659935 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: 1.59
• LOG S: -2.46
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5