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

• ChemBase编号: 514463
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1CCc1nccn1C)C)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)13-16-14-18(24(4)22-16)20(26)25-11-6-5-7-17(25)8-9-19-21-10-12-23(19)3/h10,12,14-15,17H,5-9,11,13H2,1-4H3
• InChIKey: RLQGAAPHUIERSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7877096
• LogD (pH = 7.4): 2.4827127
• Log P: 2.521246
• 摩尔折射率: 115.1364 cm^3
• 极化性: 39.356014 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: 0.96
• LOG S: -2.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6