N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 845769
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cc(=O)[nH][nH]1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2[nH][nH]c(=O)c2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-12-8-15(11-22-21(27)17-10-18(26)25-24-17)20-16(9-12)13(2)19(23-20)14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3,(H,22,27)(H2,24,25,26)
• InChIKey: OGLBSSDTKMOCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9624176
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.087867
• LogD (pH = 7.4): 1.4545346
• Log P: 2.6548347
• 摩尔折射率: 116.461 cm^3
• 极化性: 41.814312 Å^3
• 极化表面积: 86.02 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: 2
• 质子供体: 4
• Log P: 3.13
• LOG S: -4.5
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 4