4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 675331
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C20H34N6O/c1-4-7-26-16(3)19(15(2)22-26)21-20(27)25-12-10-24(11-13-25)18-14-23-8-5-17(18)6-9-23/h17-18H,4-14H2,1-3H3,(H,21,27)
• InChIKey: SSBYQYZWIJRMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3,5-dimethyl-1-propylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-yl)-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.305391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5885363
• LogD (pH = 7.4): -0.75030154
• Log P: 1.080924
• 摩尔折射率: 121.3287 cm^3
• 极化性: 41.40706 Å^3
• 极化表面积: 56.64 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: 1
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4