2-({[3-(1H-imidazol-2-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 719531
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c3ncc[nH]3)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)c1ncc[nH]1)N(C)C
• InChI: InChI=1S/C20H23N7O2/c1-25(2)20(29)26-8-9-27-17(13-26)11-16(24-27)12-23-19(28)15-5-3-4-14(10-15)18-21-6-7-22-18/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,28)
• InChIKey: UUSLKUGDYFXLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(1H-imidazol-2-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[3-(1H-imidazol-2-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[3-(1H-imidazol-2-yl)benzoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.620459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44617063
• LogD (pH = 7.4): 0.18972887
• Log P: 0.21824135
• 摩尔折射率: 130.2758 cm^3
• 极化性: 41.15999 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.4
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4