N-[(3,5-dimethyl-1-pentyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase编号: 240078
• 分子式: C11H19N3O
• 平均质量: 209.28806
• 单一同位素质量: 209.15281224
• SMILES: c1(c(n(nc1C)CCCCC)C)/C=N/O
• Canonical SMILES: CCCCCn1nc(c(c1C)/C=N/O)C
• InChI: InChI=1S/C11H19N3O/c1-4-5-6-7-14-10(3)11(8-12-15)9(2)13-14/h8,15H,4-7H2,1-3H3
• InChIKey: QNQUEKCOUCXCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-pentyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC传统名: N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylidene]hydroxylamine
• 别名: N-[(3,5-dimethyl-1-pentyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

登记号

• MDL号: MFCD01912782
• PubChem SID: 164295988
• PubChem CID: 6861694

理论计算性质

• Acid pKa: 9.802245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.22105
• LogD (pH = 7.4): 2.2207553
• Log P: 2.2224872
• 摩尔折射率: 73.5829 cm^3
• 极化性: 23.039843 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.763

产品相关信息

• 纯度: 95%