N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 633311
• 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)C(n1nccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-15-12-19(14-24-23(28)17(3)27-11-7-10-25-27)22-20(13-15)16(2)21(26-22)18-8-5-4-6-9-18/h4-13,17,26H,14H2,1-3H3,(H,24,28)
• InChIKey: NXFKECWQAQCECV-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]-2-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(pyrazol-1-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.299084
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.281786
• LogD (pH = 7.4): 4.28189
• Log P: 4.2818913
• 摩尔折射率: 123.054 cm^3
• 极化性: 45.059753 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 4.03
• LOG S: -5.36
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5