2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 466621
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(cn(nc1)C1Cc2c(C1)cccc2)c1nc2c(c(C(=O)N(C)C)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H22N4O/c1-27(2)24(29)21-13-23(26-22-10-6-5-9-20(21)22)18-14-25-28(15-18)19-11-16-7-3-4-8-17(16)12-19/h3-10,13-15,19H,11-12H2,1-2H3
• InChIKey: NPSFJUIHOGUEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0025516
• LogD (pH = 7.4): 4.002618
• Log P: 4.0026183
• 摩尔折射率: 124.8661 cm^3
• 极化性: 45.45429 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3