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

• ChemBase编号: 533594
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(Cc3nc(no3)c3ccccc3)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nccn1Cc1onc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)15-11-14(22-23-15)18-20-9-10-25(18)12-16-21-17(24-26-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: QZMNYVGJKNHPLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4939995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.232136
• LogD (pH = 7.4): 4.329822
• Log P: 4.3312473
• 摩尔折射率: 120.8367 cm^3
• 极化性: 38.25246 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: 3.29
• LOG S: -4.55
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5