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

• ChemBase编号: 509946
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(occ1CN(Cc1cc(n[nH]1)C(C)(C)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)15-17-13(10-21-15)9-20(6)8-12-7-14(19-18-12)16(3,4)5/h7,10-11H,8-9H2,1-6H3,(H,18,19)
• InChIKey: BYCQFDGPRCTEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.811953
• LogD (pH = 7.4): 3.176804
• Log P: 3.1841576
• 摩尔折射率: 84.9014 cm^3
• 极化性: 32.48479 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.42
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6