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

• ChemBase编号: 759687
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CC2)C1CCCCC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c24-26(25,19-9-5-2-6-10-19)20-14-16-13-18-15-22(11-12-23(18)21-16)17-7-3-1-4-8-17/h2,5-6,9-10,13,17,20H,1,3-4,7-8,11-12,14-15H2
• InChIKey: IBWHUJVVLSOXNY-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)benzenesulfonamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)benzenesulfonamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.167147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33245623
• LogD (pH = 7.4): 2.0407133
• Log P: 2.525901
• 摩尔折射率: 113.5718 cm^3
• 极化性: 40.403492 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4