N-[3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide

• ChemBase编号: 657868
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2n(c3c(cc(NS(=O)(=O)C)cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc(ccc1n1ccnc1c1nn2c(c1)CNCC2)NS(=O)(=O)C
• InChI: InChI=1S/C17H20N6O2S/c1-12-9-13(21-26(2,24)25)3-4-16(12)22-7-6-19-17(22)15-10-14-11-18-5-8-23(14)20-15/h3-4,6-7,9-10,18,21H,5,8,11H2,1-2H3
• InChIKey: AAIFBBSFSHDLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]methanesulfonamide
• 别名: N-{3-methyl-4-[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: 11.455875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5639589
• LogD (pH = 7.4): 0.20133308
• Log P: 0.7682765
• 摩尔折射率: 130.5203 cm^3
• 极化性: 39.645767 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.34
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3