N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 772294
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)CC)C)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-4-18-12-20(27-26-18)23(28)24-13-17-10-14(2)11-19-15(3)21(25-22(17)19)16-8-6-5-7-9-16/h5-12,25H,4,13H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: ILNMTQIXQLSUDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.809285
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.520804
• LogD (pH = 7.4): 4.519308
• Log P: 4.5209575
• 摩尔折射率: 113.6116 cm^3
• 极化性: 44.75641 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.26
• LOG S: -5.55
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5