N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-9-oxo-9,10-dihydroacridine-4-carboxamide

• ChemBase编号: 413609
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(C(=O)N(Cc3cn(nc3)C)CC(C)C)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: CC(CN(C(=O)c1cccc2c1[nH]c1ccccc1c2=O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H24N4O2/c1-15(2)12-27(14-16-11-24-26(3)13-16)23(29)19-9-6-8-18-21(19)25-20-10-5-4-7-17(20)22(18)28/h4-11,13,15H,12,14H2,1-3H3,(H,25,28)
• InChIKey: NZHGMBBMVPMQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-9-oxo-9,10-dihydroacridine-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-9-oxo-10H-acridine-4-carboxamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-9-oxo-9,10-dihydroacridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.893827
• LogD (pH = 7.4): 4.8939066
• Log P: 4.8939075
• 摩尔折射率: 125.1937 cm^3
• 极化性: 42.58289 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.706187

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.05
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5