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

• ChemBase编号: 538978
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c(noc1C1CCC1)CN(Cc1cn(nc1)c1cc(F)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O/c1-23(12-17-21-18(25-22-17)14-4-2-5-14)10-13-9-20-24(11-13)16-7-3-6-15(19)8-16/h3,6-9,11,14H,2,4-5,10,12H2,1H3
• InChIKey: UDYHCBQOMRJHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(3-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-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): 3.2794614
• LogD (pH = 7.4): 3.404699
• Log P: 3.406554
• 摩尔折射率: 94.3591 cm^3
• 极化性: 35.383705 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: 2.72
• LOG S: -3.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6