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

• ChemBase编号: 370798
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1CNC(Cn1nc(cc1C)C)C)c1occc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H19N5O2/c1-10-7-12(3)20(18-10)9-11(2)16-8-14-17-15(22-19-14)13-5-4-6-21-13/h4-7,11,16H,8-9H2,1-3H3
• InChIKey: HGOVZEZYHAWRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46989855
• LogD (pH = 7.4): 1.7005461
• Log P: 1.8001847
• 摩尔折射率: 104.0777 cm^3
• 极化性: 31.359074 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: 1.53
• LOG S: -1.7
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6