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

• ChemBase编号: 532643
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(noc1CC(C)C)CN(CCCn1nc(cc1C)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H29N5O/c1-6-21(8-7-9-22-15(5)11-14(4)19-22)12-16-18-17(23-20-16)10-13(2)3/h11,13H,6-10,12H2,1-5H3
• InChIKey: AMTRTYCTUWSMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5707394
• LogD (pH = 7.4): 2.6358073
• Log P: 2.6986897
• 摩尔折射率: 105.2923 cm^3
• 极化性: 35.146496 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9