1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 634429
• 分子式: C16H22ClN5
• 平均质量: 319.83238
• 单一同位素质量: 319.15637341
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1cccnc1)Cl)C
• InChI: InChI=1S/C16H22ClN5/c1-3-15-14(16(17)20(2)19-15)12-21-7-9-22(10-8-21)13-5-4-6-18-11-13/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: SQQGFZDAVBPROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72384286
• LogD (pH = 7.4): 1.9455991
• Log P: 2.0140314
• 摩尔折射率: 101.9201 cm^3
• 极化性: 34.244926 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.29
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4