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

• ChemBase编号: 657590
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(on1)CNC(c1c(n2nccc2)cccc1)C)c1occc1
• Canonical SMILES: CC(c1ccccc1n1cccn1)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-13(14-6-2-3-7-15(14)23-10-5-9-20-23)19-12-17-21-18(22-25-17)16-8-4-11-24-16/h2-11,13,19H,12H2,1H3
• InChIKey: QTVKNENCGPFWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.507906
• LogD (pH = 7.4): 2.8771594
• Log P: 3.0256212
• 摩尔折射率: 104.4442 cm^3
• 极化性: 36.31483 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.23
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6