1-[3,5-bis(trifluoromethyl)phenyl]-3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}urea

• ChemBase编号: 95897
• 分子式: C18H12ClF6N5O2
• 平均质量: 479.7635992
• 单一同位素质量: 479.05837165
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1C)C
• Canonical SMILES: O=C(NC(=O)c1cnc2c(c1Cl)c(C)nn2C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H12ClF6N5O2/c1-7-12-13(19)11(6-26-14(12)30(2)29-7)15(31)28-16(32)27-10-4-8(17(20,21)22)3-9(5-10)18(23,24)25/h3-6H,1-2H3,(H2,27,28,31,32)
• InChIKey: NPMKARHULNASDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}urea
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl}urea
• 别名: N-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-N'-[3,5-di(trifluoromethyl)phenyl]urea

登记号

• MDL号: MFCD00113255
• PubChem SID: 162082546
• PubChem CID: 2780603

理论计算性质

• Acid pKa: 7.032946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7952123
• LogD (pH = 7.4): 3.2968822
• Log P: 3.8078327
• 摩尔折射率: 114.2046 cm^3
• 极化性: 36.75602 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true