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

• ChemBase编号: 647594
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1nc2c(nc1O)cccc2)c1sccc1
• Canonical SMILES: O=C(NCc1c[nH]nc1c1cccs1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H17N5O2S/c25-17(20-10-12-11-21-24-18(12)16-6-3-9-27-16)8-7-15-19(26)23-14-5-2-1-4-13(14)22-15/h1-6,9,11H,7-8,10H2,(H,20,25)(H,21,24)(H,23,26)
• InChIKey: PAZGWFQOYKQPBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.038633
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.801779
• LogD (pH = 7.4): 2.801719
• Log P: 2.801818
• 摩尔折射率: 101.9026 cm^3
• 极化性: 41.248966 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.99
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6