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

• ChemBase编号: 318331
• 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)NCCc1c[nH]nc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C23H26N4O2/c1-16-19(12-22(29)24-11-10-18-13-25-26-14-18)23-20(8-5-9-21(23)28)27(16)15-17-6-3-2-4-7-17/h2-4,6-7,13-14H,5,8-12,15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: KEMURQJTLGTZJV-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-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[2-(1H-pyrazol-4-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-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.263434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6444721
• LogD (pH = 7.4): 2.6446111
• Log P: 2.644613
• 摩尔折射率: 114.8575 cm^3
• 极化性: 42.81847 Å^3
• 极化表面积: 79.78 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.24
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7