1,5-dimethyl-4-{3-methyl-6-oxo-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 639342
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(NC(=O)C1)snc2C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C18H18N4O2S/c1-10-15-13(9-14(23)19-17(15)25-20-10)16-11(2)21(3)22(18(16)24)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H,19,23)
• InChIKey: WKTLQNULSBUQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{3-methyl-6-oxo-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{3-methyl-6-oxo-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}-2-phenylpyrazol-3-one
• 别名: 4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.225755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3317618
• LogD (pH = 7.4): 1.3316543
• Log P: 1.3322767
• 摩尔折射率: 98.1966 cm^3
• 极化性: 36.066826 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 2