5-acetyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 383052
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nn2c(c1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)9-22-11-18-7-15(22)8-19-17(25)16-6-14-10-21(13(3)24)4-5-23(14)20-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,25)
• InChIKey: YKRNXSJQGNTWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70324
• LogD (pH = 7.4): -0.26050007
• Log P: -0.2279767
• 摩尔折射率: 105.3727 cm^3
• 极化性: 35.24658 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.56
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5