1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 837136
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-8-13(2)24(21-12)15-9-22(10-15)18(25)11-23-17-7-5-4-6-16(17)20-14(3)19(23)26/h4-8,15H,9-11H2,1-3H3
• InChIKey: NJMCQYZPWPPNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.228355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6574574
• LogD (pH = 7.4): 0.6601345
• Log P: 0.6601687
• 摩尔折射率: 110.2055 cm^3
• 极化性: 36.6596 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3