4-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-methylpiperazin-2-one

• ChemBase编号: 723918
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-21-7-9-23(14-18(21)25)19(26)17-11-16-13-22(8-10-24(16)20-17)12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-14H2,1H3
• InChIKey: UUAUXOFOXSRQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-methylpiperazin-2-one
• 别名: 4-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.483294
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11753006
• LogD (pH = 7.4): 0.43183628
• Log P: 0.44616258
• 摩尔折射率: 110.2562 cm^3
• 极化性: 37.352287 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -1.84
• LOG S: -1.52
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3