2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 410979
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c([nH]c2c1cccc2F)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C24H25FN4O/c1-14-8-5-6-11-22(14)29-17(4)20(13-26-29)16(3)27-23(30)12-19-15(2)28-24-18(19)9-7-10-21(24)25/h5-11,13,16,28H,12H2,1-4H3,(H,27,30)
• InChIKey: FCLIZNUCMSEIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Log P: 4.408602
• 摩尔折射率: 118.1211 cm^3
• 极化性: 45.724632 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.439638
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4085083
• LogD (pH = 7.4): 4.408601

Provided by Chembridge

• Log P: 4.55
• LOG S: -7.09
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2