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

• ChemBase编号: 486817
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1(ncc(c1)CN(Cc1onc(c1)CC)C)C(C)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-5-13-6-14(19-16-13)10-17(4)8-12-7-15-18(9-12)11(2)3/h6-7,9,11H,5,8,10H2,1-4H3
• InChIKey: FJLSGBPQLNEOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62163156
• LogD (pH = 7.4): 1.8559355
• Log P: 1.9568113
• 摩尔折射率: 87.822 cm^3
• 极化性: 28.804605 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 1.53
• LOG S: -1.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6