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

• ChemBase编号: 467725
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: S(=O)(=O)(c1cc(n2nccc2)ccc1C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)NCc1nn2c(c1)CNCC2)n1cccn1
• InChI: InChI=1S/C17H20N6O2S/c1-13-3-4-15(22-7-2-5-19-22)10-17(13)26(24,25)20-11-14-9-16-12-18-6-8-23(16)21-14/h2-5,7,9-10,18,20H,6,8,11-12H2,1H3
• InChIKey: TZSFDUSRHQQBKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.28013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1510311
• LogD (pH = 7.4): 0.5165105
• Log P: 0.94282264
• 摩尔折射率: 110.6658 cm^3
• 极化性: 38.93567 Å^3
• 极化表面积: 93.84 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.39
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4