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

• ChemBase编号: 649186
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1Cn1cccn1)c1sccc1C
• InChI: InChI=1S/C13H13N3OS/c1-9-4-7-18-12(9)13-15-11(10(2)17-13)8-16-6-3-5-14-16/h3-7H,8H2,1-2H3
• InChIKey: COCGWCZFYOLTLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.663723
• LogD (pH = 7.4): 2.6638417
• Log P: 2.6638432
• 摩尔折射率: 91.9436 cm^3
• 极化性: 26.950474 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: 2.45
• LOG S: -3.18
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3