N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide

• ChemBase编号: 348974
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: c1(c2n(c3cc(NS(=O)(=O)C)c(cc3)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O3S/c1-26-16-4-3-12(9-14(16)21-27(2,24)25)22-7-6-19-17(22)15-10-13-11-18-5-8-23(13)20-15/h3-4,6-7,9-10,18,21H,5,8,11H2,1-2H3
• InChIKey: VWSFQTOGGLVBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]methanesulfonamide
• 别名: N-{2-methoxy-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.5232344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2056262
• LogD (pH = 7.4): -0.55799896
• Log P: -0.42881128
• 摩尔折射率: 131.9423 cm^3
• 极化性: 40.415337 Å^3
• 极化表面积: 103.07 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.28
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4