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

• ChemBase编号: 429507
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(ccs1)C
• Canonical SMILES: Cc1cc(n(n1)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C15H17N3OS/c1-9-5-6-20-14(9)15-16-13(12(4)19-15)8-18-11(3)7-10(2)17-18/h5-7H,8H2,1-4H3
• InChIKey: GDTIGRJZFBAZLI-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-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-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): 2.9921021
• LogD (pH = 7.4): 2.994741
• Log P: 2.9947748
• 摩尔折射率: 101.6848 cm^3
• 极化性: 30.469517 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: 3.37
• LOG S: -4.17
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3