1-(4-fluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}methanesulfonamide

• ChemBase编号: 754471
• 分子式: C14H17FN4O2S
• 平均质量: 324.3737832
• 单一同位素质量: 324.10562502
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17FN4O2S/c15-12-3-1-11(2-4-12)10-22(20,21)17-8-13-7-14-9-16-5-6-19(14)18-13/h1-4,7,16-17H,5-6,8-10H2
• InChIKey: SAHWZOWMEIIQJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.564047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.845054
• LogD (pH = 7.4): -0.17993888
• Log P: 0.13795294
• 摩尔折射率: 92.0667 cm^3
• 极化性: 31.691172 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.67
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4