3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-(2-chlorophenyl)urea

• ChemBase编号: 82486
• 分子式: C15H13Cl2N5O
• 平均质量: 350.20262
• 单一同位素质量: 349.04971542
• SMILES: n1c(c2c(ncc(c2Cl)NC(=O)Nc2ccccc2Cl)n1C)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C15H13Cl2N5O/c1-8-12-13(17)11(7-18-14(12)22(2)21-8)20-15(23)19-10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H2,19,20,23)
• InChIKey: VCEWHIFJBUBCPN-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-(2-chlorophenyl)urea
• IUPAC传统名: 3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}-1-(2-chlorophenyl)urea
• 别名: N-(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N'-(2-chlorophenyl)urea

登记号

• MDL号: MFCD00123152
• PubChem SID: 162069605
• PubChem CID: 2778638

理论计算性质

• Acid pKa: 10.418482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0545275
• LogD (pH = 7.4): 3.0542457
• Log P: 3.0546422
• 摩尔折射率: 103.2807 cm^3
• 极化性: 34.196815 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