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

• ChemBase编号: 391956
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1cc(n[nH]1)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C13H12N6O2/c1-8-15-13(19(18-8)7-12(20)21)11-6-10(16-17-11)9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: BPGVVHRDPQXRHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3612692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1859502
• LogD (pH = 7.4): -2.6512117
• Log P: -0.02176812
• 摩尔折射率: 96.1183 cm^3
• 极化性: 29.350273 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.1
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4