(Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase编号: 122264
• 分子式: C9H15N3O
• 平均质量: 181.2349
• 单一同位素质量: 181.12151212
• SMILES: c1(c(n(nc1)CCC)C)/C(=N\O)/C
• Canonical SMILES: Cc1c(cnn1CCC)/C(=N\O)/C
• InChI: InChI=1S/C9H15N3O/c1-4-5-12-8(3)9(6-10-12)7(2)11-13/h6,13H,4-5H2,1-3H3/b11-7-
• InChIKey: QYXVMXMVGPIMIW-XFFZJAGNSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• IUPAC传统名: (Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• 别名: (Z)-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethanone oxime

登记号

• PubChem SID: 162216617
• PubChem CID: 16394856

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 10.195507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0468878
• LogD (pH = 7.4): 1.046429
• Log P: 1.0471249
• 摩尔折射率: 63.6082 cm^3
• 极化性: 19.441528 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 3