2-{1-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazol-4-yl}-N,N,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 453154
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCc3[nH]cnc3)c1)c(c(cc2)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)CCc1cnc[nH]1)C
• InChI: InChI=1S/C22H24N6O/c1-14-5-6-18-19(22(29)27(3)4)9-20(26-21(18)15(14)2)16-10-25-28(12-16)8-7-17-11-23-13-24-17/h5-6,9-13H,7-8H2,1-4H3,(H,23,24)
• InChIKey: AEECCZBPYGUNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazol-4-yl}-N,N,7,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-{1-[2-(3H-imidazol-4-yl)ethyl]pyrazol-4-yl}-N,N,7,8-tetramethylquinoline-4-carboxamide
• 别名: 2-{1-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazol-4-yl}-N,N,7,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.438083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.93377
• LogD (pH = 7.4): 2.3432734
• Log P: 2.5026355
• 摩尔折射率: 124.9114 cm^3
• 极化性: 44.708607 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5