1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 574634
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(C2CN(C(=O)Cn3c(cc(=O)c4c3cccc4)C)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-13-8-15(3)24(21-13)16-10-22(11-16)20(26)12-23-14(2)9-19(25)17-6-4-5-7-18(17)23/h4-9,16H,10-12H2,1-3H3
• InChIKey: HSSUVUBIMYPQAZ-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}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 60.13 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.973993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.552386
• LogD (pH = 7.4): 1.5550483
• Log P: 1.5550824
• 摩尔折射率: 113.2076 cm^3
• 极化性: 37.52873 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3