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

• ChemBase编号: 365542
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC
• InChI: InChI=1S/C21H23N5O2/c1-3-25(10-11-27)20(28)18-13-23-26(14(18)2)21-22-12-16-9-8-15-6-4-5-7-17(15)19(16)24-21/h4-7,12-13,27H,3,8-11H2,1-2H3
• InChIKey: HSFBWVQZUIMULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.574783
• LogD (pH = 7.4): 2.5747921
• Log P: 2.5747921
• 摩尔折射率: 109.1368 cm^3
• 极化性: 41.286716 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4