4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 732883
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nc(cc1C)C)CCC1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)cc(c(c2)C)O
• InChI: InChI=1S/C17H21N3O2/c1-10-6-14-13(4-5-20-12(3)7-11(2)19-20)8-17(22)18-15(14)9-16(10)21/h6-7,9,13,21H,4-5,8H2,1-3H3,(H,18,22)
• InChIKey: IPJOZTQNUCOLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.539641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2688982
• LogD (pH = 7.4): 2.2688406
• Log P: 2.2719984
• 摩尔折射率: 98.7276 cm^3
• 极化性: 32.219765 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3