4-({[(1Z)-7-[(8Z)-8-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydronaphthalen-1-ylidene]methyl}amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 190353
• 分子式: C52H52N6O8
• 平均质量: 889.00468
• 单一同位素质量: 888.38466265
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N/C=C\1/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4c(=O)n(n(c4C)C)c4ccccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2c(C)n(n(c2=O)c2ccccc2)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1c(C)n(n(c1=O)c1ccccc1)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C52H52N6O8/c1-25(2)37-33-21-27(5)39(47(61)41(33)35(45(59)49(37)63)23-53-43-29(7)55(9)57(51(43)65)31-17-13-11-14-18-31)40-28(6)22-34-38(26(3)4)50(64)46(60)36(42(34)48(40)62)24-54-44-30(8)56(10)58(52(44)66)32-19-15-12-16-20-32/h11-26,53-54,61-64H,1-10H3/b35-23-,36-24-
• InChIKey: BQUACMGZAUJSBF-RXCNPGAZSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1Z)-7-[(8Z)-8-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydronaphthalen-1-ylidene]methyl}amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[(1Z)-7-[(8Z)-8-{[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methylidene}-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-2-oxonaphthalen-1-ylidene]methyl}amino)-1,5-dimethyl-2-phenylpyrazol-3-one

登记号

• PubChem SID: 164246263
• PubChem CID: 5844221

理论计算性质

• Acid pKa: 7.4573903
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 7.278118
• LogD (pH = 7.4): 6.9837933
• Log P: 7.2828593
• 摩尔折射率: 260.2914 cm^3
• 极化性: 97.30602 Å^3
• 极化表面积: 186.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds