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

• ChemBase编号: 355059
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1nc(cc1C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)14-26-21-12-20(23)7-6-18(21)11-19(22(26)28)13-24-8-5-9-27-17(4)10-16(3)25-27/h6-7,10-12,15,24H,5,8-9,13-14H2,1-4H3
• InChIKey: DPJGPEMYRPZSEX-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-(2-methylpropyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)quinolin-2-one
• 别名: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-isobutyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16210726
• LogD (pH = 7.4): 1.2607836
• Log P: 2.9091637
• 摩尔折射率: 122.5186 cm^3
• 极化性: 41.90575 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.45
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7