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

• ChemBase编号: 324329
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c2nc3c(c(C(=O)NC(c4ccncc4)CC)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(nc2c1cccc2)c1cnn(c1)CC
• InChI: InChI=1S/C23H23N5O/c1-3-20(16-9-11-24-12-10-16)27-23(29)19-13-22(17-14-25-28(4-2)15-17)26-21-8-6-5-7-18(19)21/h5-15,20H,3-4H2,1-2H3,(H,27,29)
• InChIKey: LTSFVQOUFRSNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-(1-pyridin-4-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.238869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3605862
• LogD (pH = 7.4): 3.4672623
• Log P: 3.4688587
• 摩尔折射率: 123.7691 cm^3
• 极化性: 45.419956 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6