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

• ChemBase编号: 603415
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1onc(n1)CC
• InChI: InChI=1S/C17H20FN5O/c1-3-15-20-16(24-22-15)11-23(4-2)10-13-9-19-21-17(13)12-5-7-14(18)8-6-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,21)
• InChIKey: QTONACGXWLCTCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4070218
• LogD (pH = 7.4): 3.5487194
• Log P: 3.6267762
• 摩尔折射率: 91.8243 cm^3
• 极化性: 34.930065 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7