2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 638825
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(c(cn[nH]1)CNC(=O)CC1C(=O)Nc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2)C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C19H18N4O2S/c1-11-4-5-13-14(19(25)22-15(13)7-11)8-17(24)20-9-12-10-21-23-18(12)16-3-2-6-26-16/h2-7,10,14H,8-9H2,1H3,(H,20,24)(H,21,23)(H,22,25)
• InChIKey: YSCBEUFFXCWOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.562145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0424693
• LogD (pH = 7.4): 2.0396428
• Log P: 2.0425498
• 摩尔折射率: 102.3895 cm^3
• 极化性: 38.977028 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5