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

• ChemBase编号: 609754
• 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)NC(c1c(n2nccc2)cccc1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C22H21FN4O/c1-14(16-7-3-4-10-20(16)27-12-6-11-24-27)25-21(28)13-18-15(2)26-22-17(18)8-5-9-19(22)23/h3-12,14,26H,13H2,1-2H3,(H,25,28)
• InChIKey: QVBCZKWLKHICFI-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-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.407122
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6955626
• LogD (pH = 7.4): 3.6956186
• Log P: 3.6956193
• 摩尔折射率: 107.9302 cm^3
• 极化性: 42.19594 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.54
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5