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

• ChemBase编号: 609330
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1nc(cc1C)C)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1cccnc1)c(=O)c(c2)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C23H24FN5O/c1-16-10-17(2)29(27-16)9-8-26-14-20-11-19-5-6-21(24)12-22(19)28(23(20)30)15-18-4-3-7-25-13-18/h3-7,10-13,26H,8-9,14-15H2,1-2H3
• InChIKey: FFLGDACDNNJIFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6533463
• LogD (pH = 7.4): 1.1310046
• Log P: 2.1117015
• 摩尔折射率: 126.3647 cm^3
• 极化性: 43.23478 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.78
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7