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

• ChemBase编号: 648799
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1nc(cc1C)C)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C24H26FN5O/c1-17-12-18(2)30(28-17)11-5-9-26-15-20-13-19-7-8-21(25)14-23(19)29(24(20)31)16-22-6-3-4-10-27-22/h3-4,6-8,10,12-14,26H,5,9,11,15-16H2,1-2H3
• InChIKey: WYVBGLPDGHQRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(2-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): -0.83512634
• LogD (pH = 7.4): 0.6051751
• Log P: 2.253133
• 摩尔折射率: 130.7079 cm^3
• 极化性: 45.075245 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.88
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8