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

• ChemBase编号: 366480
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(nc2c1cccc2)c1ccncc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-3-18(21-10-13-24-27(21)2)26-22(28)17-14-20(15-8-11-23-12-9-15)25-19-7-5-4-6-16(17)19/h4-14,18H,3H2,1-2H3,(H,26,28)
• InChIKey: LNYLPDVZXPOKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0133893
• LogD (pH = 7.4): 3.0318108
• Log P: 3.0320518
• 摩尔折射率: 118.898 cm^3
• 极化性: 43.568142 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5