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

• ChemBase编号: 555220
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-15(19-13-23-26(16(19)2)17-9-5-4-6-10-17)24-22(27)20-14-25(3)21-12-8-7-11-18(20)21/h4-15H,1-3H3,(H,24,27)
• InChIKey: NZYWLAOALHBHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.15
• LOG S: -6.88
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.796334
• LogD (pH = 7.4): 3.796427
• Log P: 3.7964282
• 摩尔折射率: 108.5591 cm^3
• 极化性: 42.297607 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.141707
• 质子受体: 2
• 质子供体: 1