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

• ChemBase编号: 587658
• 分子式: C18H15FN4O2S
• 平均质量: 370.4007032
• 单一同位素质量: 370.08997496
• SMILES: c1(c(cn(n1)Cc1nc(no1)Cc1cc(F)ccc1)CO)c1sccc1
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H15FN4O2S/c19-14-4-1-3-12(7-14)8-16-20-17(25-22-16)10-23-9-13(11-24)18(21-23)15-5-2-6-26-15/h1-7,9,24H,8,10-11H2
• InChIKey: URWFEPWBGHUVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol
• IUPAC传统名: [1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(thiophen-2-yl)pyrazol-4-yl]methanol
• 别名: [1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-thienyl)-1H-pyrazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.883004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.416533
• LogD (pH = 7.4): 3.4165444
• Log P: 3.4165447
• 摩尔折射率: 107.5498 cm^3
• 极化性: 36.728622 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6