3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea

• ChemBase编号: 82738
• 分子式: C16H13Cl2N5OS
• 平均质量: 394.27832
• 单一同位素质量: 393.02178642
• SMILES: n1c(c2c(c(cnc2n1C)C(=O)NC(=S)Nc1c(cccc1)Cl)Cl)C
• Canonical SMILES: S=C(Nc1ccccc1Cl)NC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C16H13Cl2N5OS/c1-8-12-13(18)9(7-19-14(12)23(2)22-8)15(24)21-16(25)20-11-6-4-3-5-10(11)17/h3-7H,1-2H3,(H2,20,21,24,25)
• InChIKey: SJBZPSDTSLFIAY-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]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea
• IUPAC传统名: 3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea
• 别名: N-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-N'-(2-chlorophenyl)thiourea

登记号

• MDL号: MFCD01566473
• PubChem SID: 162069857
• PubChem CID: 2779026

理论计算性质

• Acid pKa: 5.345879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1869354
• LogD (pH = 7.4): 2.3099215
• Log P: 3.54605
• 摩尔折射率: 115.0529 cm^3
• 极化性: 39.262154 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true