N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 380082
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1n(c2c(c1CNC(=O)Cc1c([nH]c3c1cccc3F)C)cc(cc2)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H21FN4O/c1-12-7-8-19-16(9-12)18(25-26(19)3)11-23-20(27)10-15-13(2)24-21-14(15)5-4-6-17(21)22/h4-9,24H,10-11H2,1-3H3,(H,23,27)
• InChIKey: HEHJKOMAFITNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.708026
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2348506
• LogD (pH = 7.4): 3.2348568
• Log P: 3.234857
• 摩尔折射率: 114.8998 cm^3
• 极化性: 41.11524 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.5
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4