N-(1-ethylpiperidin-3-yl)-7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 751240
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)NC2CN(CCC2)CC)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: CCN1CCCC(C1)NC(=O)c1cc(nc2c1ccc(c2)F)c1c[nH]nc1
• InChI: InChI=1S/C20H22FN5O/c1-2-26-7-3-4-15(12-26)24-20(27)17-9-18(13-10-22-23-11-13)25-19-8-14(21)5-6-16(17)19/h5-6,8-11,15H,2-4,7,12H2,1H3,(H,22,23)(H,24,27)
• InChIKey: HZNQLTQHUZMDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-3-yl)-7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-3-yl)-7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(1-ethyl-3-piperidinyl)-7-fluoro-2-(1H-pyrazol-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.239632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19224104
• LogD (pH = 7.4): 1.5795296
• Log P: 2.5261955
• 摩尔折射率: 102.6013 cm^3
• 极化性: 40.88283 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4