methyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate

• ChemBase编号: 159727
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O3/c1-9-11(14-13(18)19-3)12(17)16(15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,18)
• InChIKey: PRKKQIFQEAKSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate
• IUPAC传统名: methyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
• 别名: (2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)carbamic Acid Methyl Ester; 2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carbamic Acid Methyl Ester; 4-Aminoantipyrine N-Carbamic Acid Methyl Ester

登记号

• CAS号: 10077-96-0
• PubChem SID: 162253862
• PubChem CID: 202291

理论计算性质

• Acid pKa: 11.232575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77310354
• LogD (pH = 7.4): 0.77304775
• Log P: 0.7731043
• 摩尔折射率: 71.1091 cm^3
• 极化性: 26.51323 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A583175

Antipyrine derivative.