N,N-dimethyl-2-{[3-(N-methylmethanesulfonamido)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 480137
• 分子式: C15H26N6O4S
• 平均质量: 386.46974
• 单一同位素质量: 386.17362434
• SMILES: S(=O)(=O)(N(CCC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)C)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N6O4S/c1-18(2)15(23)20-7-8-21-13(11-20)9-12(17-21)10-16-14(22)5-6-19(3)26(4,24)25/h9H,5-8,10-11H2,1-4H3,(H,16,22)
• InChIKey: RXLBAYZJBBZVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(N-methylmethanesulfonamido)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(N-methylmethanesulfonamido)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[N-methyl-N-(methylsulfonyl)-beta-alanyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.990155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6918166
• LogD (pH = 7.4): -2.6917894
• Log P: -2.691789
• 摩尔折射率: 107.5495 cm^3
• 极化性: 37.51994 Å^3
• 极化表面积: 107.85 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: 5
• 质子供体: 1
• Log P: -1.83
• LOG S: -1.76
• 极化表面积: 107.85 Å^2
• 可自由旋转的化学键: 5