N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 694374
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-11-14(2)24(21-13)10-9-22(4)18(25)12-23-17-8-6-5-7-16(17)20-15(3)19(23)26/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: YQSGTFRJDVAEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7689317
• LogD (pH = 7.4): 0.77188873
• Log P: 0.7719266
• 摩尔折射率: 112.5043 cm^3
• 极化性: 37.38156 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5