4-(5-tert-butyl-1H-pyrazol-3-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 383306
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n[nH]c(c1)C(C)(C)C)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-9-5-10-11(6-16(22)18-12(10)7-14(9)21)13-8-15(20-19-13)17(2,3)4/h5,7-8,11,21H,6H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: DGTFXCHQYOVRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534174
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.046232
• LogD (pH = 7.4): 3.043262
• Log P: 3.0464225
• 摩尔折射率: 87.6845 cm^3
• 极化性: 32.374332 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2