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

• ChemBase编号: 318439
• 分子式: C17H24ClN5
• 平均质量: 333.85896
• 单一同位素质量: 333.17202347
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H24ClN5/c1-13-5-4-6-19-16(13)12-23-9-7-22(8-10-23)11-15-14(2)20-21(3)17(15)18/h4-6H,7-12H2,1-3H3
• InChIKey: MGHLYLKYXMDCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28426442
• LogD (pH = 7.4): 1.6143825
• Log P: 1.7417417
• 摩尔折射率: 105.9263 cm^3
• 极化性: 36.389965 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.37
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4