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

• ChemBase编号: 591276
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(occ1CN(CCCn1nc(cc1C)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)16-17-15(11-21-16)10-19(5)7-6-8-20-14(4)9-13(3)18-20/h9,11-12H,6-8,10H2,1-5H3
• InChIKey: ZNEKSESTIFAGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.074426666
• LogD (pH = 7.4): 1.6478556
• Log P: 1.9250649
• 摩尔折射率: 96.029 cm^3
• 极化性: 32.329865 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.2
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7