(E)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase编号: 122250
• 分子式: C7H11N3O
• 平均质量: 153.18174
• 单一同位素质量: 153.09021199
• SMILES: n1n(c(c(c1)/C=N/O)C)CC
• Canonical SMILES: O/N=C/c1cnn(c1C)CC
• InChI: InChI=1S/C7H11N3O/c1-3-10-6(2)7(4-8-10)5-9-11/h4-5,11H,3H2,1-2H3/b9-5+
• InChIKey: NGWDPILMOAAZCI-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC传统名: (E)-N-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]hydroxylamine
• 别名: (E)-1-ethyl-5-methyl-1H-pyrazole-4-carbaldehyde oxime

登记号

• PubChem SID: 162216603
• PubChem CID: 6886279

理论计算性质

• Acid pKa: 9.76499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6791729
• LogD (pH = 7.4): 0.67759067
• Log P: 0.6794573
• 摩尔折射率: 55.2654 cm^3
• 极化性: 15.771537 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true