7-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide

• ChemBase编号: 378451
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2nc3c(c(C(=O)NC4CCOCC4)c2)ccc(c3)Cl)cn(nc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)NC1CCOCC1)c1cnn(c1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-24-11-12(10-21-24)17-9-16(15-3-2-13(20)8-18(15)23-17)19(25)22-14-4-6-26-7-5-14/h2-3,8-11,14H,4-7H2,1H3,(H,22,25)
• InChIKey: YDJMNCJURKFARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-(1-methylpyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide
• 别名: 7-chloro-2-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.250137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2313411
• LogD (pH = 7.4): 2.2313828
• Log P: 2.2313833
• 摩尔折射率: 110.9023 cm^3
• 极化性: 40.33963 Å^3
• 极化表面积: 69.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 69.04 Å^2