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

• ChemBase编号: 582453
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1(c(nc(n1)C)c1c(c2ncc[nH]2)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C14H13N5O2/c1-9-17-14(19(18-9)8-12(20)21)11-5-3-2-4-10(11)13-15-6-7-16-13/h2-7H,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: VTZPQZJEZOLCCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.91342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17560512
• LogD (pH = 7.4): -0.9848422
• Log P: 0.24949121
• 摩尔折射率: 108.0025 cm^3
• 极化性: 29.567656 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.37
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4