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

• ChemBase编号: 441605
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1c(ccs1)C
• Canonical SMILES: Cc1cnn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C14H15N3OS/c1-9-6-15-17(7-9)8-12-11(3)18-14(16-12)13-10(2)4-5-19-13/h4-7H,8H2,1-3H3
• InChIKey: SQVQIUNWBXJRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1771548
• LogD (pH = 7.4): 3.1772633
• Log P: 3.1772647
• 摩尔折射率: 96.9848 cm^3
• 极化性: 28.711712 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: 2.91
• LOG S: -3.68
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3