5-cyclopentyl-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 648534
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H22N6O/c1-14-11-17(25-24-14)20-19(15-7-3-2-4-8-15)22-13-27(20)12-18-23-21(28-26-18)16-9-5-6-10-16/h2-4,7-8,11,13,16H,5-6,9-10,12H2,1H3,(H,24,25)
• InChIKey: UYENVHYVKGNQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-{[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.752355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.642793
• LogD (pH = 7.4): 3.761701
• Log P: 3.763481
• 摩尔折射率: 107.6251 cm^3
• 极化性: 42.473614 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.72
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5