1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(furan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 595873
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n(cnc1c1ccccc1)C(Cn1nc(cc1C)C)C)c1cocc1
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1cnc(c1c1cocc1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O/c1-15-11-16(2)25(23-15)12-17(3)24-14-22-20(18-7-5-4-6-8-18)21(24)19-9-10-26-13-19/h4-11,13-14,17H,12H2,1-3H3
• InChIKey: HGUUFPDEPSKCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(furan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-(furan-3-yl)-4-phenylimidazole
• 别名: 1-{2-[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6445098
• LogD (pH = 7.4): 3.7937346
• Log P: 3.796087
• 摩尔折射率: 113.3532 cm^3
• 极化性: 41.2552 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.79
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5