3-(4-cyclohexylphenyl)-4-(1H-imidazol-2-yl)-1-methyl-1H-pyrazole

• ChemBase编号: 554756
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)c1ncc[nH]1
• Canonical SMILES: Cn1nc(c(c1)c1ncc[nH]1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C19H22N4/c1-23-13-17(19-20-11-12-21-19)18(22-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,20,21)
• InChIKey: QXIIRZCESJMEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexylphenyl)-4-(1H-imidazol-2-yl)-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(4-cyclohexylphenyl)-4-(1H-imidazol-2-yl)-1-methylpyrazole
• 别名: 3-(4-cyclohexylphenyl)-4-(1H-imidazol-2-yl)-1-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.981263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.046233
• LogD (pH = 7.4): 4.4455914
• Log P: 4.455471
• 摩尔折射率: 113.9736 cm^3
• 极化性: 37.25214 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.17
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3