ethyl(methyl){[5-(4-phenyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 542348
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(CC)C)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-24(2)12-16-11-17-13-25(9-10-26(17)23-16)20(27)19-18(21-14-22-19)15-7-5-4-6-8-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HHQWOOPSXCHPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[5-(4-phenyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: ethyl(methyl){[5-(5-phenyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-N-({5-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 10.122588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57855976
• LogD (pH = 7.4): 1.0591898
• Log P: 1.386331
• 摩尔折射率: 116.7199 cm^3
• 极化性: 41.02252 Å^3
• 极化表面积: 70.05 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: 1.22
• LOG S: -2.9
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5