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

• ChemBase编号: 536681
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)C(n1ncc(c1)C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(n1ncc(c1)C)C)c1ccncc1
• InChI: InChI=1S/C15H16N6O2/c1-10-7-17-20(8-10)11(2)15-18-14(12-3-5-16-6-4-12)19-21(15)9-13(22)23/h3-8,11H,9H2,1-2H3,(H,22,23)
• InChIKey: DTBQBMHEWPDDML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7623558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34771764
• LogD (pH = 7.4): -1.8126252
• Log P: 1.1490577
• 摩尔折射率: 115.8524 cm^3
• 极化性: 31.630177 Å^3
• 极化表面积: 98.72 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.18
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5