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

• ChemBase编号: 707196
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-19(20-17(23-14)9-6-10-18(20)26)21(27)24(2)12-15-11-22-25(13-15)16-7-4-3-5-8-16/h3-5,7-8,11,13,23H,6,9-10,12H2,1-2H3
• InChIKey: SJFVZAVKSHSKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9021015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4329162
• LogD (pH = 7.4): 2.4329355
• Log P: 2.4329479
• 摩尔折射率: 106.1128 cm^3
• 极化性: 39.678787 Å^3
• 极化表面积: 70.99 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: 1
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4