3-(1-ethyl-1H-imidazol-2-yl)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 698978
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-23-11-9-21-19(23)16-8-7-10-24(14-16)20(26)18-13-17(12-15(3)4)22-25(18)6-2/h9,11,13,15-16H,5-8,10,12,14H2,1-4H3
• InChIKey: AAJBKYDPXPSAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-(1-ethylimidazol-2-yl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8811916
• LogD (pH = 7.4): 2.521037
• Log P: 2.5500896
• 摩尔折射率: 115.5103 cm^3
• 极化性: 39.3553 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6