3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide

• ChemBase编号: 625477
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C(NC1CCc2c(C1)cn[nH]2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H19N5O2/c24-17(20-12-5-6-13-11(9-12)10-19-23-13)8-7-16-18(25)22-15-4-2-1-3-14(15)21-16/h1-4,10,12H,5-9H2,(H,19,23)(H,20,24)(H,22,25)
• InChIKey: YZPOMNFRDQZDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.036963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5884438
• LogD (pH = 7.4): 1.5884727
• Log P: 1.5885732
• 摩尔折射率: 92.6158 cm^3
• 极化性: 36.429317 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4