2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 559283
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(nc(c(c1C)CC(=O)NC1C(=O)Nc2c1c(ccc2)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C22H22N4O2/c1-13-8-7-11-18-20(13)21(22(28)23-18)24-19(27)12-17-14(2)25-26(15(17)3)16-9-5-4-6-10-16/h4-11,21H,12H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: GCJRVRZESWSOPA-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-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.005624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.832466
• LogD (pH = 7.4): 2.8333466
• Log P: 2.8333678
• 摩尔折射率: 109.8904 cm^3
• 极化性: 41.322086 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.21
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4