N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 682699
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-14(11-17-12-15(2)26-27-17)24-22(28)19-13-21(16-7-9-23-10-8-16)25-20-6-4-3-5-18(19)20/h3-10,12-14H,11H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: GDVWCKSWUWBJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.768479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5572925
• LogD (pH = 7.4): 2.5769267
• Log P: 2.5771832
• 摩尔折射率: 108.6149 cm^3
• 极化性: 43.570564 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5