2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 417555
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c2c(c(c1C)CC(=O)NCCn1nccc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C23H26N4O2/c1-17-19(15-22(29)24-12-14-26-13-6-11-25-26)23-20(9-5-10-21(23)28)27(17)16-18-7-3-2-4-8-18/h2-4,6-8,11,13H,5,9-10,12,14-16H2,1H3,(H,24,29)
• InChIKey: ZPRSWUGBRFXGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.371469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.556743
• LogD (pH = 7.4): 2.556874
• Log P: 2.5568757
• 摩尔折射率: 124.7949 cm^3
• 极化性: 42.819828 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.45
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7