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

• ChemBase编号: 480565
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S(=O)(=O)(c1cn(nc1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H26N6O2S/c1-21-13-17(11-18-21)26(24,25)19-10-14-9-16-12-22(7-8-23(16)20-14)15-5-3-2-4-6-15/h9,11,13,15,19H,2-8,10,12H2,1H3
• InChIKey: OSUSEDDZSZDVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrazole-4-sulfonamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.145856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2391196
• LogD (pH = 7.4): 0.4628139
• Log P: 0.74646014
• 摩尔折射率: 122.4752 cm^3
• 极化性: 39.025272 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.53
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4