2-amino-3-[({4-[(4-bromo-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)methoxy]-3-methoxyphenyl}methylidene)amino]but-2-enedinitrile

• ChemBase编号: 74565
• 分子式: C23H19BrN6O3
• 平均质量: 507.33936
• 单一同位素质量: 506.0702005
• SMILES: n1(n(c2ccccc2)c(=O)c(c1COc1c(cc(cc1)/C=N/C(=C(/C#N)\N)/C#N)OC)Br)C
• Canonical SMILES: N#C/C(=C(\C#N)/N)/N=C/c1ccc(c(c1)OC)OCc1n(C)n(c(=O)c1Br)c1ccccc1
• InChI: InChI=1S/C23H19BrN6O3/c1-29-19(22(24)23(31)30(29)16-6-4-3-5-7-16)14-33-20-9-8-15(10-21(20)32-2)13-28-18(12-26)17(27)11-25/h3-10,13H,14,27H2,1-2H3
• InChIKey: PJRJIWAESOZSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-[({4-[(4-bromo-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)methoxy]-3-methoxyphenyl}methylidene)amino]but-2-enedinitrile
• IUPAC传统名: 2-amino-3-[({4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl}methylidene)amino]but-2-enedinitrile
• 别名: [1-amino-2-aza-3-(4-{[4-bromo-2-methyl-5-oxo-1-phenyl(3-pyrazolin-3-yl)]methoxy}-3-methoxyphenyl)prop-2-enylidene]methane-1,1-dicarbonitrile

登记号

• MDL号: MFCD01567418
• PubChem SID: 162039484
• PubChem CID: 1818302

理论计算性质

• Acid pKa: 19.5628
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8449403
• LogD (pH = 7.4): 1.8449737
• Log P: 1.8449742
• 摩尔折射率: 129.7273 cm^3
• 极化性: 46.958847 Å^3
• 极化表面积: 127.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false