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

• ChemBase编号: 836713
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(on1)CNCc1c(Cn2nccc2)cccc1)c1occc1
• Canonical SMILES: c1cnn(c1)Cc1ccccc1CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-2-6-15(13-23-9-4-8-20-23)14(5-1)11-19-12-17-21-18(22-25-17)16-7-3-10-24-16/h1-10,19H,11-13H2
• InChIKey: JOCYGCNRFVRXFV-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}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

Provided by Chembridge

• Log P: 1.34
• LOG S: -1.78
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 115.1797 cm^3
• 极化性: 35.5624 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2746266
• LogD (pH = 7.4): 2.569528
• Log P: 2.6893919