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

• ChemBase编号: 835538
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccccc1S(=O)(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-14(2)12-21-8-9-22-16(13-21)10-15(20-22)11-19-26(23,24)18-7-5-4-6-17(18)25-3/h4-7,10,14,19H,8-9,11-13H2,1-3H3
• InChIKey: YBHVEBZXZSHYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2-methoxy-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzenesulfonamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.641105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69376844
• LogD (pH = 7.4): 1.0723239
• Log P: 1.6872976
• 摩尔折射率: 112.765 cm^3
• 极化性: 39.982914 Å^3
• 极化表面积: 76.46 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: 1.6
• LOG S: -2.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6