5-fluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 477528
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1(c(c(cn1)C(NC(=O)c1[nH]c2c(c1)cc(cc2)F)C)C)c1c(C)cccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H21FN4O/c1-13-6-4-5-7-21(13)27-15(3)18(12-24-27)14(2)25-22(28)20-11-16-10-17(23)8-9-19(16)26-20/h4-12,14,26H,1-3H3,(H,25,28)
• InChIKey: FLNZDOYYCYRZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4302845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1487827
• LogD (pH = 7.4): 4.148872
• Log P: 4.1488767
• 摩尔折射率: 108.7975 cm^3
• 极化性: 41.90067 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -6.85
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4