3,5-dimethyl-4-{5-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2-oxazole

• ChemBase编号: 833478
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1Cc2c(c3c(onc3C)C)n[nH]c2CC1
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H22N6O3S/c1-9-15(12(4)26-21-9)16-13-8-23(7-6-14(13)18-19-16)27(24,25)17-10(2)20-22(5)11(17)3/h6-8H2,1-5H3,(H,18,19)
• InChIKey: IFCUKOSXNMYZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{5-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[5-(trimethylpyrazol-4-ylsulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.481483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2736473
• LogD (pH = 7.4): 0.27381244
• Log P: 0.2738181
• 摩尔折射率: 114.1988 cm^3
• 极化性: 39.42846 Å^3
• 极化表面积: 109.91 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 2