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

• ChemBase编号: 794766
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C17H22N4O2/c1-4-11(13-8-9-18-21(13)3)20-17(23)15-10(2)19-12-6-5-7-14(22)16(12)15/h8-9,11,19H,4-7H2,1-3H3,(H,20,23)
• InChIKey: IWMCIGZCVBBLJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9345665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.410308
• LogD (pH = 7.4): 1.4102993
• Log P: 1.4104118
• 摩尔折射率: 100.5781 cm^3
• 极化性: 33.03394 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: 0.61
• LOG S: -2.01
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4