1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 863855
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC(CO)(C)C)cn1)C
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)(C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-17(19(28)25-21(2,3)12-27)11-23-26(13)20-22-10-15-9-8-14-6-4-5-7-16(14)18(15)24-20/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,25,28)
• InChIKey: CNIHGQWRPIUTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6914508
• LogD (pH = 7.4): 2.6914597
• Log P: 2.69146
• 摩尔折射率: 108.5485 cm^3
• 极化性: 41.28681 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.27
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4