3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4H-1,2,4-triazol-4-yl}pyridine

• ChemBase编号: 538757
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1cnccc1
• Canonical SMILES: Cc1[nH]nc(c1CCc1nncn1c1cccnc1)C
• InChI: InChI=1S/C14H16N6/c1-10-13(11(2)18-17-10)5-6-14-19-16-9-20(14)12-4-3-7-15-8-12/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
• InChIKey: KTCVIPLPIIMKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4H-1,2,4-triazol-4-yl}pyridine
• IUPAC传统名: 3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl}pyridine
• 别名: 3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4H-1,2,4-triazol-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 16.281023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44501072
• LogD (pH = 7.4): 0.59303486
• Log P: 0.59537494
• 摩尔折射率: 89.2579 cm^3
• 极化性: 29.090696 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4