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

• ChemBase编号: 331546
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1c(C)nn(c1N1CCOCC1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-8-13-14(9-17(25)20-15(13)10-16(11)24)18-12(2)21-22(3)19(18)23-4-6-26-7-5-23/h8,10,14,24H,4-7,9H2,1-3H3,(H,20,25)
• InChIKey: KHAWLTIVYFGVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6701143
• LogD (pH = 7.4): 1.6820173
• Log P: 1.6853626
• 摩尔折射率: 112.1029 cm^3
• 极化性: 37.101437 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2