2,5-dimethyl-3-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 580752
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N6/c1-17-14-22-18(2)21(24-17)26-11-9-25(10-12-26)15-19-5-3-6-20(13-19)16-27-8-4-7-23-27/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: CKIVNULQWKZLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-{4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• Log P: 2.2270687
• 摩尔折射率: 119.848 cm^3
• 极化性: 40.967083 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2980624
• LogD (pH = 7.4): 1.9080998

Provided by Chembridge

• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0