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

• ChemBase编号: 534767
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H15F2N3O2/c1-10-15(9-21-8-11(2-3-22)7-19-21)20-16(23-10)12-4-13(17)6-14(18)5-12/h4-8,22H,2-3,9H2,1H3
• InChIKey: FIPIZLXRLBIEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(3,5-difluorophenyl)-5-methyl-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): 2.1798913
• LogD (pH = 7.4): 2.179988
• Log P: 2.179989
• 摩尔折射率: 102.0162 cm^3
• 极化性: 30.167065 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: 2.07
• LOG S: -3.3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5