2-methyl-3-(1H-pyrazol-3-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 435994
• 分子式: C11H10N6
• 平均质量: 226.2373
• 单一同位素质量: 226.09669435
• SMILES: n1(c2nc(c(c3n[nH]cc3)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1cc[nH]n1)n1cnnc1
• InChI: InChI=1S/C11H10N6/c1-8-9(10-4-5-12-16-10)2-3-11(15-8)17-6-13-14-7-17/h2-7H,1H3,(H,12,16)
• InChIKey: VENCRUZSMWAMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(1H-pyrazol-3-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-methyl-3-(1H-pyrazol-3-yl)-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-methyl-3-(1H-pyrazol-3-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 14.785171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61119497
• LogD (pH = 7.4): 0.62124395
• Log P: 0.6213736
• 摩尔折射率: 75.4223 cm^3
• 极化性: 24.483574 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2