4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 684641
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O2S/c18-26(24,25)15-3-1-13(2-4-15)5-8-22-9-7-20-17(22)16-11-14-12-19-6-10-23(14)21-16/h1-4,7,9,11,19H,5-6,8,10,12H2,(H2,18,24,25)
• InChIKey: UOBICVGMDKWHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]benzenesulfonamide
• 别名: 4-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.392983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5385725
• LogD (pH = 7.4): 0.27433488
• Log P: 0.84292257
• 摩尔折射率: 120.2245 cm^3
• 极化性: 38.87108 Å^3
• 极化表面积: 107.83 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: 2
• Log P: -1.31
• LOG S: -1.1
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 5