7-chloro-N-ethyl-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 373299
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CC)C)c1)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)Cl)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H21ClN4O/c1-5-23(4)19(25)16-9-17(13-10-21-24(11-13)12(2)3)22-18-8-14(20)6-7-15(16)18/h6-12H,5H2,1-4H3
• InChIKey: LOSSUHJSTIKWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-2-(1-isopropylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• 别名: 7-chloro-N-ethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.624027
• LogD (pH = 7.4): 3.6240637
• Log P: 3.6240642
• 摩尔折射率: 111.2395 cm^3
• 极化性: 40.390026 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4