3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 622977
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cn(nc1)C)C(NC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H19N5O2/c1-11(12-9-18-22(2)10-12)19-16(23)8-7-15-17(24)21-14-6-4-3-5-13(14)20-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: ATJQBFYCASYVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5317538
• LogD (pH = 7.4): 1.5317457
• Log P: 1.5318451
• 摩尔折射率: 99.8833 cm^3
• 极化性: 35.23501 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.29
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5