3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 554465
• 分子式: C18H30ClN5
• 平均质量: 351.9173
• 单一同位素质量: 351.21897367
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C1CN2CCC1CC2)Cl)C
• InChI: InChI=1S/C18H30ClN5/c1-3-16-15(18(19)21(2)20-16)12-23-8-10-24(11-9-23)17-13-22-6-4-14(17)5-7-22/h14,17H,3-13H2,1-2H3
• InChIKey: ZRUBKQCDRALZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.027824
• LogD (pH = 7.4): -0.41374052
• Log P: 1.7162325
• 摩尔折射率: 111.5488 cm^3
• 极化性: 38.891983 Å^3
• 极化表面积: 27.54 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: 0.88
• LOG S: -1.51
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4