5-ethyl-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 642848
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1(nc(c(c1C)CNc1oc(nn1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1nnc(o1)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5O/c1-4-15-19-20-16(23-15)18-9-14-10(2)21-22(11(14)3)13-7-5-12(17)6-8-13/h5-8H,4,9H2,1-3H3,(H,18,20)
• InChIKey: JOOIAPUQDQWOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.631923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2184086
• LogD (pH = 7.4): 2.218987
• Log P: 2.2192392
• 摩尔折射率: 88.6502 cm^3
• 极化性: 31.902512 Å^3
• 极化表面积: 68.77 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: 2.77
• LOG S: -3.85
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5