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

• ChemBase编号: 621023
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nc[nH]c1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H23N7O2/c1-21-2-4-22(5-3-21)17(26)15-9-14-11-23(6-7-24(14)20-15)16(25)8-13-10-18-12-19-13/h9-10,12H,2-8,11H2,1H3,(H,18,19)
• InChIKey: CTBCCTZFJKEWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-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-(1H-imidazol-4-yl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-(1H-imidazol-4-ylacetyl)-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.998717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.943234
• LogD (pH = 7.4): -1.1571614
• Log P: -1.0494444
• 摩尔折射率: 107.5384 cm^3
• 极化性: 36.139217 Å^3
• 极化表面积: 90.36 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: 1
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 3