2-(4-methyl-1,2,5-oxadiazol-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: 468083
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nonc1C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H23N7O3/c1-12-14(20-27-19-12)10-16(25)23-7-8-24-13(11-23)9-15(18-24)17(26)22-5-3-21(2)4-6-22/h9H,3-8,10-11H2,1-2H3
• InChIKey: RKPWOXBLEWHHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-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-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(4-methyl-1,2,5-oxadiazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3877378
• LogD (pH = 7.4): -1.2816869
• Log P: -1.2107589
• 摩尔折射率: 109.5457 cm^3
• 极化性: 36.27496 Å^3
• 极化表面积: 100.6 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: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.45
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 3