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

• ChemBase编号: 390626
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(n(nc(c1)C)C)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1cc(nn1C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H25N5O/c1-6-20(9-13-8-12(4)17-19(13)5)10-14-16-15(21-18-14)7-11(2)3/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: SPZHPAYGQUMHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(5-isobutyl-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): 2.1662302
• LogD (pH = 7.4): 2.274284
• Log P: 2.2758503
• 摩尔折射率: 95.6783 cm^3
• 极化性: 31.54378 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.8
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7