1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 651849
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)Cn1cnc(c1C1COCC1)c1ccccc1)(C)C
• InChI: InChI=1S/C21H26N4O/c1-21(2,3)18-11-17(23-24-18)12-25-14-22-19(15-7-5-4-6-8-15)20(25)16-9-10-26-13-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: WHCFVAFXKGWDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 5-tert-butyl-3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.868375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1092966
• LogD (pH = 7.4): 3.5369594
• Log P: 3.5482423
• 摩尔折射率: 103.9897 cm^3
• 极化性: 40.80875 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: 2.96
• LOG S: -4.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5