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

• ChemBase编号: 240081
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: n1(nc(c(c1C)/C=N/O)C)c1ccccc1
• Canonical SMILES: O/N=C/c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-9-12(8-13-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-8,16H,1-2H3
• InChIKey: RCSJQQFWHWWMMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01164028
• PubChem SID: 164295991
• PubChem CID: 5344280

理论计算性质

• Acid pKa: 9.811401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.111266
• LogD (pH = 7.4): 2.1102931
• Log P: 2.111978
• 摩尔折射率: 64.5666 cm^3
• 极化性: 24.18274 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

分子性质

理化性质

• 疏水性(logP): 1.587

产品相关信息

• 纯度: 95%