(E)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide

• ChemBase编号: 265395
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1(nc(cc1C)C)Cc1cc(/C(=N\O)/N)ccc1
• Canonical SMILES: O/N=C(\c1cccc(c1)Cn1nc(cc1C)C)/N
• InChI: InChI=1S/C13H16N4O/c1-9-6-10(2)17(15-9)8-11-4-3-5-12(7-11)13(14)16-18/h3-7,18H,8H2,1-2H3,(H2,14,16)
• InChIKey: NGBOLHCXGNMUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide
• IUPAC传统名: (E)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide

登记号

• MDL号: MFCD09944130
• PubChem SID: 164321305
• PubChem CID: 28204703

理论计算性质

• Acid pKa: 9.595087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2552917
• LogD (pH = 7.4): 1.3688447
• Log P: 1.3737972
• 摩尔折射率: 82.3374 cm^3
• 极化性: 26.3942 Å^3
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139°C
• 疏水性(logP): 1.635

产品相关信息

• 纯度: 95%