2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]ethyl 2-chloropyridine-3-carboxylate

• ChemBase编号: 79138
• 分子式: C18H15Cl2N3O3
• 平均质量: 392.236
• 单一同位素质量: 391.04904672
• SMILES: N1(c2ccc(cc2)Cl)N=C(C)C(C1=O)CCOC(=O)c1cccnc1Cl
• Canonical SMILES: Clc1ccc(cc1)N1N=C(C(C1=O)CCOC(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C18H15Cl2N3O3/c1-11-14(8-10-26-18(25)15-3-2-9-21-16(15)20)17(24)23(22-11)13-6-4-12(19)5-7-13/h2-7,9,14H,8,10H2,1H3
• InChIKey: KUNTVFFWKIHCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]ethyl 2-chloropyridine-3-carboxylate
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethyl 2-chloropyridine-3-carboxylate
• 别名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]ethyl 2-chloronicotinate

登记号

• MDL号: MFCD00177829
• PubChem SID: 162043901
• PubChem CID: 2774737

理论计算性质

• Acid pKa: 12.672666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7834702
• LogD (pH = 7.4): 3.7834685
• Log P: 3.7834709
• 摩尔折射率: 98.9327 cm^3
• 极化性: 37.74981 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true