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

• ChemBase编号: 467900
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1nn(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccn(n2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-14-11-17(13-23-22(27)19-9-10-26(3)25-19)21-18(12-14)15(2)20(24-21)16-7-5-4-6-8-16/h4-12,24H,13H2,1-3H3,(H,23,27)
• InChIKey: SNJPSAXILLYPEV-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]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.12088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2785754
• LogD (pH = 7.4): 4.278577
• Log P: 4.278577
• 摩尔折射率: 119.3597 cm^3
• 极化性: 42.911976 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: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.76
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4