1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 436045
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1nn(c3c1CCCC3)C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-10-11-15-6-5-9-18(19(15)23-14)27-13-12-22-21(26)20-16-7-3-4-8-17(16)25(2)24-20/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,26)
• InChIKey: NTEHJKHMPXUXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.00679
• LogD (pH = 7.4): 3.0106454
• Log P: 3.0106947
• 摩尔折射率: 115.1432 cm^3
• 极化性: 40.553818 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.89
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5