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

• ChemBase编号: 729061
• 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(Cc2cnccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)Cc1cccnc1)Cl)C
• InChI: InChI=1S/C17H24ClN5/c1-3-16-15(17(18)21(2)20-16)13-23-9-7-22(8-10-23)12-14-5-4-6-19-11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: WMMAHZHKIQLLMZ-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-ylmethyl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.014541005
• LogD (pH = 7.4): 1.5779303
• Log P: 1.8473842
• 摩尔折射率: 106.0342 cm^3
• 极化性: 36.46503 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5