7-fluoro-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-1-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 446587
• 分子式: C28H26FN5O
• 平均质量: 467.5373432
• 单一同位素质量: 467.2121387
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1cccnc1)c(=O)c(c2)CN(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C28H26FN5O/c1-19(25-15-26(32-31-25)21-8-4-3-5-9-21)33(2)18-23-13-22-10-11-24(29)14-27(22)34(28(23)35)17-20-7-6-12-30-16-20/h3-16,19H,17-18H2,1-2H3,(H,31,32)
• InChIKey: FBGMLWATLPJBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-1-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-1-(pyridin-3-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-1-(3-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.477765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4619477
• LogD (pH = 7.4): 3.9882135
• Log P: 4.1803565
• 摩尔折射率: 136.2112 cm^3
• 极化性: 52.5779 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7