2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 374649
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H24N4O2/c1-13(17-12-23-26(15(17)3)16-8-5-4-6-9-16)25-22(28)20-14(2)24-18-10-7-11-19(27)21(18)20/h4-6,8-9,12-13,24H,7,10-11H2,1-3H3,(H,25,28)
• InChIKey: HEQSESTZQQEHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8253124
• LogD (pH = 7.4): 2.8252964
• Log P: 2.825408
• 摩尔折射率: 110.7846 cm^3
• 极化性: 41.441544 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4