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

• ChemBase编号: 343963
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: n1(c(nc(n1)C)c1ccc(c2nn(nn2)C)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C13H13N7O2/c1-8-14-13(20(16-8)7-11(21)22)10-5-3-9(4-6-10)12-15-18-19(2)17-12/h3-6H,7H2,1-2H3,(H,21,22)
• InChIKey: WPDSDJUWVYCCJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 29.624348 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.707808
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18552522
• LogD (pH = 7.4): -1.3569268
• Log P: 1.9831457
• 摩尔折射率: 122.5243 cm^3

Provided by Chembridge

• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.91