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

• ChemBase编号: 318623
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(nn(c1)C)C)C(n1c(c2nc(oc2)c2ccccc2)ncc1)C
• Canonical SMILES: Cn1nc(c(c1)C(n1ccnc1c1coc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H19N5O/c1-13-16(11-23(3)22-13)14(2)24-10-9-20-18(24)17-12-25-19(21-17)15-7-5-4-6-8-15/h4-12,14H,1-3H3
• InChIKey: DBYJFMSZLVRUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0813425
• LogD (pH = 7.4): 3.1549723
• Log P: 3.1560125
• 摩尔折射率: 126.9764 cm^3
• 极化性: 37.210453 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4