1-methyl-3-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazole

• ChemBase编号: 434754
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN2C(C1)CCC2)C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)9-13-10-15(18(3)17-13)16(21)20-8-7-19-6-4-5-14(19)11-20/h10,12,14H,4-9,11H2,1-3H3
• InChIKey: PWSDXVRCNGNDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3886225
• LogD (pH = 7.4): 0.36088207
• Log P: 1.4952773
• 摩尔折射率: 95.34 cm^3
• 极化性: 31.98485 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3