N-[4-(morpholin-4-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 743856
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)NC(CCN2CCOCC2)C)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2)c1c[nH]nc1)CCN1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-15(6-7-26-8-10-28-11-9-26)24-21(27)18-12-20(16-13-22-23-14-16)25-19-5-3-2-4-17(18)19/h2-5,12-15H,6-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: WPVHPVOICOMMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[4-(morpholin-4-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(1-methyl-3-morpholin-4-ylpropyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.244298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19563346
• LogD (pH = 7.4): 1.6364294
• Log P: 1.8191553
• 摩尔折射率: 108.7838 cm^3
• 极化性: 43.787994 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6