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

• ChemBase编号: 745100
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClN3O3/c1-5-30-22(29)23(14-17-8-6-9-18(24)12-17)10-7-11-27(15-23)21(28)20-13-19(16(2)3)25-26(20)4/h6,8-9,12-13,16H,5,7,10-11,14-15H2,1-4H3
• InChIKey: DWVMBZMRKHNRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(3-isopropyl-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): 4.4640694
• LogD (pH = 7.4): 4.4641423
• Log P: 4.4641433
• 摩尔折射率: 129.251 cm^3
• 极化性: 45.27271 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4