2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 545884
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1(nc(c(c1C)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C22H21FN4O/c1-14-20(15(2)27(26-14)19-6-4-3-5-7-19)12-22(28)24-13-18-11-16-10-17(23)8-9-21(16)25-18/h3-11,25H,12-13H2,1-2H3,(H,24,28)
• InChIKey: DTIVOSYAAPCRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.832483
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.329514
• LogD (pH = 7.4): 3.3304043
• Log P: 3.3304157
• 摩尔折射率: 107.9804 cm^3
• 极化性: 42.108845 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: 3.24
• LOG S: -4.71
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5