1-cyclohexyl-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 465022
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(n(nc1C1COCC1)C1CCCCC1)c1c[nH]nc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1c[nH]nc1)C1COCC1
• InChI: InChI=1S/C15H21N5O/c1-2-4-13(5-3-1)20-15(12-8-16-17-9-12)18-14(19-20)11-6-7-21-10-11/h8-9,11,13H,1-7,10H2,(H,16,17)
• InChIKey: MPXUHWBYKCVGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.6278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2700427
• LogD (pH = 7.4): 2.2698374
• Log P: 2.2700927
• 摩尔折射率: 102.5588 cm^3
• 极化性: 30.835754 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.16
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3