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

• ChemBase编号: 718456
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)CCOc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OCCS(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19FN4O3S/c16-14-3-1-2-4-15(14)23-7-8-24(21,22)18-10-12-9-13-11-17-5-6-20(13)19-12/h1-4,9,17-18H,5-8,10-11H2
• InChIKey: LFRDYGFBFQWNGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.427858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.925323
• LogD (pH = 7.4): -0.26129854
• Log P: 0.028521577
• 摩尔折射率: 98.0063 cm^3
• 极化性: 34.246452 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.95
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6