3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase编号: 502855
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c2c(n[nH]c2)C2CCCCC2)n2c(nn1)cccc2C
• Canonical SMILES: Cc1cccc2n1c(nn2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H19N5/c1-11-6-5-9-14-18-20-16(21(11)14)13-10-17-19-15(13)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: GMIYQWSCWQEHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• 别名: 3-(3-cyclohexyl-1H-pyrazol-4-yl)-5-methyl[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.516681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5722163
• LogD (pH = 7.4): 2.572482
• Log P: 2.5724857
• 摩尔折射率: 95.885 cm^3
• 极化性: 31.493826 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.78
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2