5-methyl-3-[5-(2,3,4-trifluorobenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 417511
• 分子式: C16H13F3N4O3S
• 平均质量: 398.3596296
• 单一同位素质量: 398.06604596
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)N1Cc2c(n[nH]c2CC1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H13F3N4O3S/c1-8-6-12(22-26-8)16-9-7-23(5-4-11(9)20-21-16)27(24,25)13-3-2-10(17)14(18)15(13)19/h2-3,6H,4-5,7H2,1H3,(H,20,21)
• InChIKey: CXBVNQGTBNHGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[5-(2,3,4-trifluorobenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[5-(2,3,4-trifluorobenzenesulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(5-methyl-3-isoxazolyl)-5-[(2,3,4-trifluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.136487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1976068
• LogD (pH = 7.4): 2.1975348
• Log P: 2.1976125
• 摩尔折射率: 91.2399 cm^3
• 极化性: 34.799503 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.1
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2