3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide

• ChemBase编号: 80026
• 分子式: C18H16Cl3N3O2
• 平均质量: 412.69754
• 单一同位素质量: 411.03080981
• SMILES: N1(N=C(c2ccc(cc2)OC)CC1C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1=NN(C(C1)C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H16Cl3N3O2/c1-26-14-9-7-12(8-10-14)15-11-16(18(19,20)21)24(23-15)17(25)22-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,22,25)
• InChIKey: APEKWBLEXXFXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-phenyl-5-(trichloromethyl)-4,5-dihydropyrazole-1-carboxamide
• 别名: N1-phenyl-3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide

登记号

• MDL号: MFCD00275677
• PubChem SID: 162067146
• PubChem CID: 2775727

理论计算性质

• Acid pKa: 12.15748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.501072
• LogD (pH = 7.4): 4.5010667
• Log P: 4.5010743
• 摩尔折射率: 105.6405 cm^3
• 极化性: 39.55559 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true