5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-ethoxyethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 655304
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c2c(ncn2CCOCC)c2ccccc2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCOCCn1cnc(c1c1c(CC)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C19H23ClN4O/c1-4-15-16(19(20)23(3)22-15)18-17(14-9-7-6-8-10-14)21-13-24(18)11-12-25-5-2/h6-10,13H,4-5,11-12H2,1-3H3
• InChIKey: AUJSSXYTXGZCTG-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-(2-ethoxyethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1-(2-ethoxyethyl)-4-phenylimidazole
• 别名: 5-chloro-4-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]-3-ethyl-1-methyl-1H-pyrazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.98
• LOG S: -6.07
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.4786384
• LogD (pH = 7.4): 3.5661426
• Log P: 3.5674078
• 摩尔折射率: 112.4072 cm^3
• 极化性: 41.1182 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0