2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 848547
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c1-15-19(18-8-5-9-20(23)22(18)26-15)12-21(28)24-11-10-16-13-25-27(14-16)17-6-3-2-4-7-17/h2-9,13-14,26H,10-12H2,1H3,(H,24,28)
• InChIKey: DFRZURXYAJPBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480536
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5676658
• LogD (pH = 7.4): 3.5677052
• Log P: 3.5677056
• 摩尔折射率: 108.2664 cm^3
• 极化性: 42.197304 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.55
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6