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

• ChemBase编号: 855907
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c1(nc(c(o1)C)Cn1nc(c(c1)CO)c1sccc1)c1c(Cl)cccc1
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O2S/c1-12-16(21-19(25-12)14-5-2-3-6-15(14)20)10-23-9-13(11-24)18(22-23)17-7-4-8-26-17/h2-9,24H,10-11H2,1H3
• InChIKey: ZYOBQNJAHGWXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol
• IUPAC传统名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophen-2-yl)pyrazol-4-yl)methanol
• 别名: [1-{[2-(2-chlorophenyl)-5-methyl-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): 4.0201774
• LogD (pH = 7.4): 4.020192
• Log P: 4.0201926
• 摩尔折射率: 123.2873 cm^3
• 极化性: 40.46762 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: 3.11
• LOG S: -4.67
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5