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

• ChemBase编号: 566265
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: c1(nc(c(o1)C)Cn1nc(c(c1)CO)c1sccc1)c1c(ccs1)C
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H17N3O2S2/c1-11-5-7-25-17(11)18-19-14(12(2)23-18)9-21-8-13(10-22)16(20-21)15-4-3-6-24-15/h3-8,22H,9-10H2,1-2H3
• InChIKey: DMDTZAVMUORZCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.884545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.706704
• LogD (pH = 7.4): 3.706717
• Log P: 3.7067173
• 摩尔折射率: 120.4136 cm^3
• 极化性: 39.01807 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: 3.0
• LOG S: -4.47
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5