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

• ChemBase编号: 365501
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(c(n(c1)CCc1c([nH]nc1C)C)C1CCOCC1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1cnc(c1C1CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-15-19(16(2)24-23-15)8-11-25-14-22-20(17-6-4-3-5-7-17)21(25)18-9-12-26-13-10-18/h3-7,14,18H,8-13H2,1-2H3,(H,23,24)
• InChIKey: RUUKSQWRJKOENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(oxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(oxan-4-yl)-4-phenylimidazole
• 别名: 3,5-dimethyl-4-{2-[4-phenyl-5-(tetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.234016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4709992
• LogD (pH = 7.4): 3.0062845
• Log P: 3.0243175
• 摩尔折射率: 105.1645 cm^3
• 极化性: 40.650955 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5