2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase编号: 722811
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(ccs1)C
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H17N3O2S/c1-10-4-6-21-14(10)15-17-13(11(2)20-15)9-18-8-12(3-5-19)7-16-18/h4,6-8,19H,3,5,9H2,1-2H3
• InChIKey: PJNJKYILKREGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.185059
• LogD (pH = 7.4): 2.1851535
• Log P: 2.1851547
• 摩尔折射率: 103.5145 cm^3
• 极化性: 31.189325 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.77
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5