2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 387445
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-13-17(16-8-5-9-18(22)21(16)24-13)11-20(27)23-12-15-10-19(26-25-15)14-6-3-2-4-7-14/h2-10,24H,11-12H2,1H3,(H,23,27)(H,25,26)
• InChIKey: MRHVLHMLCAILFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94847
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.450357
• LogD (pH = 7.4): 3.450485
• Log P: 3.4504867
• 摩尔折射率: 103.4788 cm^3
• 极化性: 41.041664 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5