4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole

• ChemBase编号: 734955
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(C)cccc1
• Canonical SMILES: Cc1cc(n(n1)Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C17H19N3O/c1-11-7-5-6-8-15(11)17-18-16(14(4)21-17)10-20-13(3)9-12(2)19-20/h5-9H,10H2,1-4H3
• InChIKey: GUIYNQNVXSBXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2149508
• LogD (pH = 7.4): 3.217593
• Log P: 3.2176268
• 摩尔折射率: 104.7949 cm^3
• 极化性: 31.80137 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.46
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3