3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 338644
• 分子式: C17H25ClN6
• 平均质量: 348.8736
• 单一同位素质量: 348.18292251
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1nc(C)cnc1C)Cl)C
• InChI: InChI=1S/C17H25ClN6/c1-5-15-14(16(18)22(4)21-15)11-23-6-8-24(9-7-23)17-13(3)19-10-12(2)20-17/h10H,5-9,11H2,1-4H3
• InChIKey: PMYSFONQVQLZCJ-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}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7332932
• LogD (pH = 7.4): 1.6151863
• Log P: 1.6535568
• 摩尔折射率: 109.2597 cm^3
• 极化性: 36.891468 Å^3
• 极化表面积: 50.08 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: 2.56
• LOG S: -2.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4