4-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 781283
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: c12n(nc(c1)CN(C)C)CCN(C2)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C13H23N5O3S/c1-16(2)9-11-8-12-10-17(5-6-18(12)15-11)13(19)4-3-7-22(14,20)21/h8H,3-7,9-10H2,1-2H3,(H2,14,20,21)
• InChIKey: NCOXZDRRDVSWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4887278
• LogD (pH = 7.4): -2.0165582
• Log P: -1.8153155
• 摩尔折射率: 94.7903 cm^3
• 极化性: 32.943855 Å^3
• 极化表面积: 101.53 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: 5
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.25
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 6