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

• ChemBase编号: 639866
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CC2)CC(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-14(2)12-21-7-8-22-16(13-21)9-15(20-22)11-19-26(23,24)18-6-4-5-17(10-18)25-3/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3
• InChIKey: BBIITKQXEIVMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-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]-3-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.975029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6940065
• LogD (pH = 7.4): 1.0732676
• Log P: 1.7281233
• 摩尔折射率: 112.765 cm^3
• 极化性: 39.980286 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: 2.04
• LOG S: -2.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6