ethyl 3-[(2,4-difluorophenyl)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 832724
• 分子式: C24H31F2N3O3
• 平均质量: 447.5180464
• 单一同位素质量: 447.23334831
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1CC)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H31F2N3O3/c1-5-29-21(13-20(27-29)16(3)4)22(30)28-11-7-10-24(15-28,23(31)32-6-2)14-17-8-9-18(25)12-19(17)26/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3
• InChIKey: CXGUKIRFOBMBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5022416
• LogD (pH = 7.4): 4.50231
• Log P: 4.5023108
• 摩尔折射率: 129.6276 cm^3
• 极化性: 44.633965 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.83
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4