1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 506724
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H21FN4O/c24-20-8-6-17(7-9-20)21-19(12-26-27-21)13-28-15-25-22(16-4-2-1-3-5-16)23(28)18-10-11-29-14-18/h1-9,12,15,18H,10-11,13-14H2,(H,26,27)
• InChIKey: MDWIICAYOYRCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.661648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7335515
• LogD (pH = 7.4): 4.16594
• Log P: 4.1774907
• 摩尔折射率: 110.9491 cm^3
• 极化性: 44.11748 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: 3.35
• LOG S: -4.89
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5