5-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 678924
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)9-8-18-17(23)16-12-14-13-21(10-11-22(14)19-16)26(24,25)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,18,23)
• InChIKey: VOVWADQDTRQZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(phenylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4815016
• LogD (pH = 7.4): -0.73291785
• Log P: 0.40624928
• 摩尔折射率: 111.056 cm^3
• 极化性: 38.57515 Å^3
• 极化表面积: 87.54 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: 1.09
• LOG S: -2.88
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5