N-[2-(1H-imidazol-1-yl)ethyl]-N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 461852
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N(CCn2cncc2)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(CCn1cncc1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H22N6O/c1-15-4-5-17-18(21(28)25(2)8-9-27-7-6-22-14-27)11-19(24-20(17)10-15)16-12-23-26(3)13-16/h4-7,10-14H,8-9H2,1-3H3
• InChIKey: SRJKHVVJLUZUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N,7-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7783401
• LogD (pH = 7.4): 2.242798
• Log P: 2.3101768
• 摩尔折射率: 119.5004 cm^3
• 极化性: 43.023327 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5