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

• ChemBase编号: 542106
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2c([nH]nc2C)C)n(cnc1c1ccccc1)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)Cn1cnc(c1c1c(C)n[nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-13(2)18-10-17(27-25-18)11-26-12-22-20(16-8-6-5-7-9-16)21(26)19-14(3)23-24-15(19)4/h5-10,12-13H,11H2,1-4H3,(H,23,24)
• InChIKey: JABVCDSWSFHILA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.573889
• LogD (pH = 7.4): 3.6959264
• Log P: 3.6977816
• 摩尔折射率: 106.841 cm^3
• 极化性: 42.18694 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: 4.82
• LOG S: -5.94
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5