ethyl 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}butanoate

• ChemBase编号: 700919
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(n1cnc(c1CCn1nc(cc1C)C)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-5-28-21(27)14-17(3)25-15-23-22(19-9-7-6-8-10-19)20(25)11-12-26-18(4)13-16(2)24-26/h6-10,13,15,17H,5,11-12,14H2,1-4H3
• InChIKey: UXZGWLQDXQUPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}butanoate
• IUPAC传统名: ethyl 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}butanoate
• 别名: ethyl 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6765337
• LogD (pH = 7.4): 3.1924324
• Log P: 3.209026
• 摩尔折射率: 121.3943 cm^3
• 极化性: 43.360317 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 9