5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-methyl-4-phenyl-1H-imidazole

• ChemBase编号: 660112
• 分子式: C16H17ClN4
• 平均质量: 300.78598
• 单一同位素质量: 300.11417424
• SMILES: c1(c2c(ncn2C)c2ccccc2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1c1n(C)cnc1c1ccccc1)Cl)C
• InChI: InChI=1S/C16H17ClN4/c1-4-12-13(16(17)21(3)19-12)15-14(18-10-20(15)2)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
• InChIKey: WLFTXRUPIIDBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-methyl-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1-methyl-4-phenylimidazole
• 别名: 5-chloro-3-ethyl-1-methyl-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1608891
• LogD (pH = 7.4): 3.2561815
• Log P: 3.2575755
• 摩尔折射率: 96.6151 cm^3
• 极化性: 34.917515 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.37
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3