4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 723494
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-17(11(2)20-19-10)26(23,24)22-8-7-15-13(9-22)16(21-25-15)12-5-3-4-6-14(12)18/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: LBIALDUGLMCMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]-3,5-dimethyl-1H-pyrazole
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.976762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.657546
• LogD (pH = 7.4): 1.6576139
• Log P: 1.6577286
• 摩尔折射率: 95.7706 cm^3
• 极化性: 36.99795 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.67
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2