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

• ChemBase编号: 722363
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(c(F)ccc1)F
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C16H15F2N3O2/c1-10-14(9-21-8-11(5-6-22)7-19-21)20-16(23-10)12-3-2-4-13(17)15(12)18/h2-4,7-8,22H,5-6,9H2,1H3
• InChIKey: LXSBLROSLWMIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(2,3-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): 2.179893
• LogD (pH = 7.4): 2.179988
• Log P: 2.179989
• 摩尔折射率: 102.0162 cm^3
• 极化性: 30.169535 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: 1.32
• LOG S: -2.66
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5