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

• ChemBase编号: 789378
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(N2CCN(Cc3n[nH]cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cc[nH]n1)C
• InChI: InChI=1S/C14H20N6/c1-11-9-15-12(2)14(17-11)20-7-5-19(6-8-20)10-13-3-4-16-18-13/h3-4,9H,5-8,10H2,1-2H3,(H,16,18)
• InChIKey: JXDPTWLYMXRTMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14943081
• LogD (pH = 7.4): 0.44389838
• Log P: 0.46039125
• 摩尔折射率: 79.4972 cm^3
• 极化性: 29.612232 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.78
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3