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

• ChemBase编号: 751642
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(11-10-18-21(28)25-17-9-5-4-8-16(17)24-18)22-12-15-13-23-26-20(15)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,27)(H,23,26)(H,25,28)
• InChIKey: VJWOBDHNFHAZTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0245411
• LogD (pH = 7.4): 3.0245697
• Log P: 3.0246696
• 摩尔折射率: 105.0127 cm^3
• 极化性: 42.605232 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: 2.55
• LOG S: -4.1
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6