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

• ChemBase编号: 334587
• 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(Cc4cnccc4)C)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C23H23N5O/c1-3-28-15-18(14-25-28)22-12-20(19-8-4-5-9-21(19)27-22)23(29)26-16(2)11-17-7-6-10-24-13-17/h4-10,12-16H,3,11H2,1-2H3,(H,26,29)
• InChIKey: HIFGPFNXOYAVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1443772
• LogD (pH = 7.4): 3.2336967
• Log P: 3.2349975
• 摩尔折射率: 124.0001 cm^3
• 极化性: 45.422657 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: 3.34
• LOG S: -3.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6