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

• ChemBase编号: 493653
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(c1cc(c2oncc2)ccc1C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)NCc1nn2c(c1)CNCC2)c1ccno1
• InChI: InChI=1S/C17H19N5O3S/c1-12-2-3-13(16-4-5-19-25-16)8-17(12)26(23,24)20-10-14-9-15-11-18-6-7-22(15)21-14/h2-5,8-9,18,20H,6-7,10-11H2,1H3
• InChIKey: CPVZYYXNYSMMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.146869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.304999
• LogD (pH = 7.4): 0.3623101
• Log P: 0.788776
• 摩尔折射率: 108.7598 cm^3
• 极化性: 38.798244 Å^3
• 极化表面积: 102.05 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: 0.07
• LOG S: -0.97
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4