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

• ChemBase编号: 734828
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(cc(cc1)OC)F
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C17H18FN3O3/c1-11-16(10-21-9-12(5-6-22)8-19-21)20-17(24-11)14-4-3-13(23-2)7-15(14)18/h3-4,7-9,22H,5-6,10H2,1-2H3
• InChIKey: XYTFSLOZCMZQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8796147
• Log P: 1.8796159
• 摩尔折射率: 108.263 cm^3
• 极化性: 32.968544 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.740971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8795193

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1