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

• ChemBase编号: 637871
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1(ncc(c1)CN(Cc1nc(on1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O/c1-12(2)17-20-16(21-24-17)11-22(3)9-13-8-19-23(10-13)15-7-5-4-6-14(15)18/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: RMBWFFYDMYVRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.329926
• LogD (pH = 7.4): 3.4548986
• Log P: 3.456749
• 摩尔折射率: 91.5603 cm^3
• 极化性: 34.2735 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.02
• LOG S: -3.17
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6