1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 669196
• 分子式: C17H24ClN5
• 平均质量: 333.85896
• 单一同位素质量: 333.17202347
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccnc(c1)C)Cl)C
• InChI: InChI=1S/C17H24ClN5/c1-4-16-15(17(18)21(3)20-16)12-22-7-9-23(10-8-22)14-5-6-19-13(2)11-14/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: MUGGSUDFGMRIES-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-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44467533
• LogD (pH = 7.4): 0.82886136
• Log P: 2.1454015
• 摩尔折射率: 106.5116 cm^3
• 极化性: 36.004143 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: 2.61
• LOG S: -2.85
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4