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

• ChemBase编号: 366417
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(nc(c(o1)C)Cn1nc(c(c1)CO)c1sccc1)c1c(C)cccc1
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H19N3O2S/c1-13-6-3-4-7-16(13)20-21-17(14(2)25-20)11-23-10-15(12-24)19(22-23)18-8-5-9-26-18/h3-10,24H,11-12H2,1-2H3
• InChIKey: AFUIHCNFLODGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-(thiophen-2-yl)pyrazol-4-yl)methanol
• 别名: [1-{[5-methyl-2-(2-methylphenyl)-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): 3.9295523
• LogD (pH = 7.4): 3.929569
• Log P: 3.9295692
• 摩尔折射率: 123.5237 cm^3
• 极化性: 40.34749 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: 3.39
• LOG S: -4.76
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5