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

• ChemBase编号: 627527
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(c(n(c1)CCCc1c([nH]nc1C)C)c1cocc1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCCn1cnc(c1c1ccoc1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O/c1-15-19(16(2)24-23-15)9-6-11-25-14-22-20(17-7-4-3-5-8-17)21(25)18-10-12-26-13-18/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,23,24)
• InChIKey: MVDHUSNJBYJDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.407288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7492955
• LogD (pH = 7.4): 3.909259
• Log P: 3.911818
• 摩尔折射率: 103.598 cm^3
• 极化性: 41.25799 Å^3
• 极化表面积: 59.64 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.75
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6