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

• ChemBase编号: 710412
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-10-13(2)24(23-12)14(3)11-20-18(25)9-8-17-19(26)22-16-7-5-4-6-15(16)21-17/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: RPMQFIUHHTZVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9372209
• LogD (pH = 7.4): 1.9398906
• Log P: 1.9400244
• 摩尔折射率: 109.1009 cm^3
• 极化性: 38.842525 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6