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

• ChemBase编号: 632350
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O/c1-12-8-13(2)17-16(9-12)14(3)18(21-17)19(24)22(4)7-6-15-10-20-23(5)11-15/h8-11,21H,6-7H2,1-5H3
• InChIKey: GWQPGCDEGJLHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2711577
• LogD (pH = 7.4): 3.2712586
• Log P: 3.27126
• 摩尔折射率: 109.2884 cm^3
• 极化性: 37.358532 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4