ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate

• ChemBase编号: 82053
• 分子式: C15H16Cl3N3O3
• 平均质量: 392.66484
• 单一同位素质量: 391.02572443
• SMILES: N1(c2ccccc2)C(=O)C(C(C(Cl)(Cl)Cl)NC(=O)OCC)C(=N1)C
• Canonical SMILES: CCOC(=O)NC(C(Cl)(Cl)Cl)C1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C15H16Cl3N3O3/c1-3-24-14(23)19-12(15(16,17)18)11-9(2)20-21(13(11)22)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3,(H,19,23)
• InChIKey: IAOAPDJOHWRFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate
• IUPAC传统名: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)ethyl]carbamate
• 别名: ethyl N-[2,2,2-trichloro-1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)ethyl]carbamate

登记号

• MDL号: MFCD00830572
• PubChem SID: 162069172
• PubChem CID: 2778040

理论计算性质

• Acid pKa: 9.447749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1118546
• LogD (pH = 7.4): 3.108082
• Log P: 3.1119027
• 摩尔折射率: 92.9399 cm^3
• 极化性: 35.707096 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true