4-{5-methanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-5-methyl-3-phenyl-1,2-oxazole

• ChemBase编号: 486717
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(c2c(noc2C)c2ccccc2)c2c([nH]n1)CCN(S(=O)(=O)C)C2
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-11-15(16(20-24-11)12-6-4-3-5-7-12)17-13-10-21(25(2,22)23)9-8-14(13)18-19-17/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: SHRJPBZRJARHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-5-methyl-3-phenyl-1,2-oxazole
• IUPAC传统名: 4-{5-methanesulfonyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-5-methyl-3-phenyl-1,2-oxazole
• 别名: 3-(5-methyl-3-phenyl-4-isoxazolyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.197145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3021883
• LogD (pH = 7.4): 1.302199
• Log P: 1.302206
• 摩尔折射率: 95.5779 cm^3
• 极化性: 38.738766 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2