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

• ChemBase编号: 659289
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(occ1CN(CCCc1c([nH]nc1C)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N4O/c1-11(2)16-17-14(10-21-16)9-20(5)8-6-7-15-12(3)18-19-13(15)4/h10-11H,6-9H2,1-5H3,(H,18,19)
• InChIKey: NWHIJYXMVWLMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43595913
• LogD (pH = 7.4): 2.062047
• Log P: 2.397411
• 摩尔折射率: 85.8272 cm^3
• 极化性: 32.332302 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.5
• LOG S: -2.44
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7