3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase编号: 530083
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n12c(nnc1CCC2)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H18N6O2/c24-16(18-10-15-22-21-14-6-3-9-23(14)15)8-7-13-17(25)20-12-5-2-1-4-11(12)19-13/h1-2,4-5H,3,6-10H2,(H,18,24)(H,20,25)
• InChIKey: IWESLESGUPOOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.034877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25500992
• LogD (pH = 7.4): 0.25529447
• Log P: 0.2553986
• 摩尔折射率: 91.2918 cm^3
• 极化性: 35.41108 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 0.19
• LOG S: -3.14
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5