ethyl 3-[(2-fluorophenyl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 387341
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)CC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C24H32FN3O3/c1-5-31-23(30)24(15-18-9-6-7-10-20(18)25)11-8-12-28(16-24)22(29)21-14-19(13-17(2)3)26-27(21)4/h6-7,9-10,14,17H,5,8,11-13,15-16H2,1-4H3
• InChIKey: QKEXWRUQLFCHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(3-isobutyl-1-methyl-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): 4.1913176
• LogD (pH = 7.4): 4.191401
• Log P: 4.191402
• 摩尔折射率: 129.2377 cm^3
• 极化性: 44.91232 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: 4.75
• LOG S: -5.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5