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

• ChemBase编号: 444215
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(22-13)16-8-9-23(11-16)19(26)12-24-18-7-5-4-6-17(18)21-15(3)20(24)27/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: OMWDMPALFZZTKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71734357
• LogD (pH = 7.4): 0.72009325
• Log P: 0.7201285
• 摩尔折射率: 115.0709 cm^3
• 极化性: 38.496452 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: 1.1
• LOG S: -2.8
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3