1-{2-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 699467
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1nn2c(c1)CN(CC2)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-6-4-5-7-20(15)24-8-10-25(16(2)13-24)21(28)19-12-18-14-23(17(3)27)9-11-26(18)22-19/h4-7,12,16H,8-11,13-14H2,1-3H3
• InChIKey: PUFWCKPZKFALKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6614993
• LogD (pH = 7.4): 1.6698446
• Log P: 1.6699522
• 摩尔折射率: 120.1922 cm^3
• 极化性: 40.653694 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.49
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2