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

• ChemBase编号: 743914
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2[nH]nc(c2)C)n(Cc2c(onc2C)C)cnc1c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H19N5O/c1-12-9-17(22-21-12)19-18(15-7-5-4-6-8-15)20-11-24(19)10-16-13(2)23-25-14(16)3/h4-9,11H,10H2,1-3H3,(H,21,22)
• InChIKey: IWBZQQMQEZECCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.333169
• LogD (pH = 7.4): 2.452452
• Log P: 2.4542594
• 摩尔折射率: 97.6396 cm^3
• 极化性: 38.488422 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.95
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4