3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]urea

• ChemBase编号: 82660
• 分子式: C16H15Cl2N5O2S
• 平均质量: 412.2936
• 单一同位素质量: 411.03235111
• SMILES: S(=NC(=O)Nc1c(c2c(nc1)n(C)nc2C)Cl)(=O)(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)S(=NC(=O)Nc1cnc2c(c1Cl)c(C)nn2C)(=O)C
• InChI: InChI=1S/C16H15Cl2N5O2S/c1-9-13-14(18)12(8-19-15(13)23(2)21-9)20-16(24)22-26(3,25)11-6-4-10(17)5-7-11/h4-8H,1-3H3,(H,20,24)
• InChIKey: OUYMKBOOSIQYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]urea
• IUPAC传统名: 3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}-1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]urea
• 别名: N-(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N'-[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulphanylidene]urea

登记号

• MDL号: MFCD00111594
• PubChem SID: 162069779
• PubChem CID: 2778907

理论计算性质

• Acid pKa: 9.513906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2062569
• LogD (pH = 7.4): 2.2032437
• Log P: 2.2064068
• 摩尔折射率: 113.8443 cm^3
• 极化性: 39.739532 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true