2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 770851
• 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)NCc1cn(nc1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1cnn(c1)C
• InChI: InChI=1S/C23H24N4O2/c1-26-16-18(15-25-26)14-24-21(28)13-23(12-17-8-4-3-5-9-17)19-10-6-7-11-20(19)27(2)22(23)29/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)
• InChIKey: OGTZRXGVSXEGBX-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-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.329583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3068023
• LogD (pH = 7.4): 2.306882
• Log P: 2.306883
• 摩尔折射率: 122.9736 cm^3
• 极化性: 42.64344 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6