3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 481734
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n12c(cc(n1)CCC(=O)N1CCN(CC1)C)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H33N5O/c1-18-4-5-20(19(2)14-18)16-26-10-13-28-22(17-26)15-21(24-28)6-7-23(29)27-11-8-25(3)9-12-27/h4-5,14-15H,6-13,16-17H2,1-3H3
• InChIKey: KBVKQBYPULYDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-(2,4-dimethylbenzyl)-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• LogD (pH = 5.5): -0.88244915
• LogD (pH = 7.4): 1.947522
• Log P: 2.2860568
• 摩尔折射率: 129.2581 cm^3
• 极化性: 45.077984 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.75
• LOG S: -3.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0