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

• ChemBase编号: 381688
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c(noc1C)CN(Cc1c(n2nccc2)ccc(c1)F)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1n1cccn1)Cc1noc(n1)C
• InChI: InChI=1S/C16H18FN5O/c1-3-21(11-16-19-12(2)23-20-16)10-13-9-14(17)5-6-15(13)22-8-4-7-18-22/h4-9H,3,10-11H2,1-2H3
• InChIKey: JREYKYDEGNKBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.151862
• LogD (pH = 7.4): 2.6103938
• Log P: 2.6209016
• 摩尔折射率: 87.1075 cm^3
• 极化性: 32.431446 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: 2.32
• LOG S: -2.47
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6