3-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 559785
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H31N5O/c1-3-6-24-13-17(15(2)20-24)19(25)23-11-9-22(10-12-23)18-14-21-7-4-16(18)5-8-21/h13,16,18H,3-12,14H2,1-2H3
• InChIKey: ILQDKRABLLGEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7311742
• LogD (pH = 7.4): -0.99478364
• Log P: 0.9325674
• 摩尔折射率: 111.7177 cm^3
• 极化性: 38.30562 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4