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

• ChemBase编号: 759312
• 分子式: C12H11N7O2S
• 平均质量: 317.32644
• 单一同位素质量: 317.06949363
• SMILES: n1(c(nnc1SCC(=O)O)Cc1nnn[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cc1[nH]nnn1
• InChI: InChI=1S/C12H11N7O2S/c20-11(21)7-22-12-16-15-10(6-9-13-17-18-14-9)19(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)(H,13,14,17,18)
• InChIKey: FLNMTFOZRJOIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4328768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0855315
• LogD (pH = 7.4): -4.1284084
• Log P: 0.84581447
• 摩尔折射率: 93.5874 cm^3
• 极化性: 30.31676 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.8
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6