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

• ChemBase编号: 386007
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c2[nH]c(c(c2ccc1)C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C23H24N4O/c1-14-15(2)25-22-19(14)11-8-12-20(22)23(28)26-16(3)21-13-24-27(17(21)4)18-9-6-5-7-10-18/h5-13,16,25H,1-4H3,(H,26,28)
• InChIKey: XHUVPMHEVXZQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838245
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2856407
• LogD (pH = 7.4): 4.2857337
• Log P: 4.2857347
• 摩尔折射率: 113.8533 cm^3
• 极化性: 44.061672 Å^3
• 极化表面积: 62.71 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: 4.54
• LOG S: -7.69
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4