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

• ChemBase编号: 795297
• 分子式: C13H13N7O2S
• 平均质量: 331.35302
• 单一同位素质量: 331.08514369
• SMILES: n1(c(nnc1SCC(=O)O)Cc1nnn[nH]1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)Cc1[nH]nnn1
• InChI: InChI=1S/C13H13N7O2S/c1-8-4-2-3-5-9(8)20-11(6-10-14-18-19-15-10)16-17-13(20)23-7-12(21)22/h2-5H,6-7H2,1H3,(H,21,22)(H,14,15,18,19)
• InChIKey: JVWYKWZCRRZWQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5216308
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4777956
• LogD (pH = 7.4): -3.5852492
• Log P: 1.3592359
• 摩尔折射率: 98.6286 cm^3
• 极化性: 32.070312 Å^3
• 极化表面积: 122.47 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: 7
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.33
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6