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

• ChemBase编号: 683835
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1n[nH]cc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1n[nH]cc1
• InChI: InChI=1S/C22H24N4O2/c1-15-18(12-21(28)23-13-17-10-11-24-25-17)22-19(8-5-9-20(22)27)26(15)14-16-6-3-2-4-7-16/h2-4,6-7,10-11H,5,8-9,12-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: AQNMTELEEIGGND-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-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.796755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4373648
• LogD (pH = 7.4): 2.4374228
• Log P: 2.4374237
• 摩尔折射率: 109.5803 cm^3
• 极化性: 40.97654 Å^3
• 极化表面积: 79.78 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: 2
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6