5-ethyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazole

• ChemBase编号: 578517
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1c(c(n(c1)CCCn1nc(cc1)C)CC)c1ccccc1
• Canonical SMILES: CCc1n(CCCn2ccc(n2)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H22N4/c1-3-17-18(16-8-5-4-6-9-16)19-14-21(17)11-7-12-22-13-10-15(2)20-22/h4-6,8-10,13-14H,3,7,11-12H2,1-2H3
• InChIKey: ZWMNPAFKNZTLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6211822
• LogD (pH = 7.4): 3.2291064
• Log P: 3.254522
• 摩尔折射率: 100.7967 cm^3
• 极化性: 35.270157 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.11
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6