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

• ChemBase编号: 624209
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1cccc(c1)F)CCn1cccn1
• InChI: InChI=1S/C17H20FN5O/c1-2-22(9-10-23-8-4-7-19-23)13-17-20-16(21-24-17)12-14-5-3-6-15(18)11-14/h3-8,11H,2,9-10,12-13H2,1H3
• InChIKey: CDOHORJVXCLJRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7382067
• LogD (pH = 7.4): 2.7841916
• Log P: 2.8443296
• 摩尔折射率: 101.8475 cm^3
• 极化性: 33.53453 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.64
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7