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

• ChemBase编号: 400577
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24FN5O/c1-4-25(12-17-22-18(26-24-17)9-13(2)3)11-15-10-21-23-19(15)14-5-7-16(20)8-6-14/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,21,23)
• InChIKey: NGCCBJWCCAVPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7528315
• LogD (pH = 7.4): 4.338834
• Log P: 4.354946
• 摩尔折射率: 100.9739 cm^3
• 极化性: 38.609024 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.73
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8