N,N-dimethyl-2-[(4-oxo-4-phenylbutanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 857689
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)c1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-23(2)20(28)24-10-11-25-17(14-24)12-16(22-25)13-21-19(27)9-8-18(26)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,21,27)
• InChIKey: HFOHXFUHTLUXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(4-oxo-4-phenylbutanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(4-oxo-4-phenylbutanamido)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(4-oxo-4-phenylbutanoyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.772667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036840845
• LogD (pH = 7.4): 0.036868118
• Log P: 0.036868483
• 摩尔折射率: 116.2593 cm^3
• 极化性: 39.88809 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.25
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6