N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 658215
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: CN1C(=O)CC(c2c1cccc2)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-23-16-9-5-3-6-13(16)12(10-17(23)24)11-20-19(25)18-14-7-2-4-8-15(14)21-22-18/h2-9,12H,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JUZUFSDJLKBSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5839511
• LogD (pH = 7.4): 1.5777828
• Log P: 1.5840306
• 摩尔折射率: 95.117 cm^3
• 极化性: 36.750572 Å^3
• 极化表面积: 78.09 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: 1.68
• LOG S: -3.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3