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

• ChemBase编号: 725560
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1nc2c(nc1O)cccc2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-14(3)15(13(2)24-25)11-12-21-19(26)10-9-18-20(27)23-17-8-6-5-7-16(17)22-18/h5-8H,4,9-12H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: FURPLXIVYCUWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0893204
• LogD (pH = 7.4): 2.0915427
• Log P: 2.0916708
• 摩尔折射率: 114.7093 cm^3
• 极化性: 40.60215 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7