7-methyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 767159
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c2c(nc(c3c[nH]nc3)c1)cc(cc2)C
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(nc2c1ccc(c2)C)c1c[nH]nc1
• InChI: InChI=1S/C22H21N5O/c1-3-19(15-6-8-23-9-7-15)27-22(28)18-11-20(16-12-24-25-13-16)26-21-10-14(2)4-5-17(18)21/h4-13,19H,3H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: HSFRFWGOJYJHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 7-methyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• 别名: 7-methyl-2-(1H-pyrazol-4-yl)-N-[1-(4-pyridinyl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.258025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.393452
• LogD (pH = 7.4): 3.5001929
• Log P: 3.501796
• 摩尔折射率: 108.8457 cm^3
• 极化性: 43.575336 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: 3.69
• LOG S: -3.76
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5