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

• ChemBase编号: 345226
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)NCc1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C14H15F3N4O3S/c15-14(16,17)24-12-1-3-13(4-2-12)25(22,23)19-8-10-7-11-9-18-5-6-21(11)20-10/h1-4,7,18-19H,5-6,8-9H2
• InChIKey: JZJOBWBGAPTLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2769985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31910187
• LogD (pH = 7.4): 1.3483799
• Log P: 1.7746943
• 摩尔折射率: 90.3332 cm^3
• 极化性: 32.097973 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.12
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5