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

• ChemBase编号: 661779
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2n(Cc3c(onc3C)C)cnc2c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H21N5O/c1-4-25-11-17(10-22-25)20-19(16-8-6-5-7-9-16)21-13-24(20)12-18-14(2)23-26-15(18)3/h5-11,13H,4,12H2,1-3H3
• InChIKey: RYDWTHLWQOVKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7554245
• LogD (pH = 7.4): 2.8814404
• Log P: 2.883372
• 摩尔折射率: 113.1352 cm^3
• 极化性: 40.342148 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.03
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5