2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 419533
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCn1nccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCn1cccn1
• InChI: InChI=1S/C23H24N4O2/c1-26-20-11-6-5-10-19(20)23(22(26)29,16-18-8-3-2-4-9-18)17-21(28)24-13-15-27-14-7-12-25-27/h2-12,14H,13,15-17H2,1H3,(H,24,28)
• InChIKey: RBWUPRPKQMDBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3839982
• LogD (pH = 7.4): 2.384129
• Log P: 2.3841307
• 摩尔折射率: 122.45 cm^3
• 极化性: 42.727547 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7