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

• ChemBase编号: 536198
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccccc1C
• InChI: InChI=1S/C25H30N4O3/c1-4-32-24(31)25(16-19-10-6-5-9-18(19)2)12-8-14-29(17-25)23(30)21-15-20(26-27-21)22-11-7-13-28(22)3/h5-7,9-11,13,15H,4,8,12,14,16-17H2,1-3H3,(H,26,27)
• InChIKey: VUNLTNCWUGZSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.347265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.131518
• LogD (pH = 7.4): 4.1268325
• Log P: 4.131589
• 摩尔折射率: 124.7757 cm^3
• 极化性: 48.356266 Å^3
• 极化表面积: 80.22 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: 1
• Log P: 4.85
• LOG S: -6.18
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5