N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 743014
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N5O2/c1-12-14(13(2)24-23-12)6-5-11-20-18(25)10-9-17-19(26)22-16-8-4-3-7-15(16)21-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,25)(H,22,26)(H,23,24)
• InChIKey: PMFXZHUCUPLLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• 摩尔折射率: 99.3457 cm^3
• 极化性: 38.841526 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.039226
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0522957
• LogD (pH = 7.4): 2.0556133
• Log P: 2.0557554

Provided by Chembridge

• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.82