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

• ChemBase编号: 511231
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H18FN5O/c1-3-15-19-14(21-23-15)10-22(2)9-12-8-18-20-16(12)11-4-6-13(17)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,18,20)
• InChIKey: JEPSDDHOHVIIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8498409
• LogD (pH = 7.4): 3.2679324
• Log P: 3.276992
• 摩尔折射率: 87.0757 cm^3
• 极化性: 33.09224 Å^3
• 极化表面积: 70.84 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: 1.98
• LOG S: -2.17
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6