2-(6-chloropyridin-3-yl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 339984
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cnc(Cl)cc1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H23ClN6O2/c1-23-4-6-24(7-5-23)19(28)16-11-15-13-25(8-9-26(15)22-16)18(27)10-14-2-3-17(20)21-12-14/h2-3,11-12H,4-10,13H2,1H3
• InChIKey: XQDNTOQGOFIBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloropyridin-3-yl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(6-chloropyridin-3-yl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(6-chloropyridin-3-yl)acetyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8872642
• LogD (pH = 7.4): 0.21879663
• Log P: 0.28972474
• 摩尔折射率: 118.6648 cm^3
• 极化性: 40.358543 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.26
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3