1-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 571995
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1c(=O)cc(c3c1cccc3)C)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-8-18(25)23(16-7-5-4-6-15(12)16)11-19(26)22-9-13(2)24-14(3)20-21-17(24)10-22/h4-8,13H,9-11H2,1-3H3
• InChIKey: RQGQZGOXVSRDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-4-methylquinolin-2-one
• 别名: 1-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.177143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18903543
• LogD (pH = 7.4): 0.1894987
• Log P: 0.18950461
• 摩尔折射率: 99.2751 cm^3
• 极化性: 36.826324 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2