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

• ChemBase编号: 336138
• 分子式: C25H26ClFN4O
• 平均质量: 452.9515432
• 单一同位素质量: 452.17791737
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1nc(cc1C)C)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C25H26ClFN4O/c1-17-12-18(2)31(29-17)11-5-10-28-15-21-13-19-8-9-22(27)14-24(19)30(25(21)32)16-20-6-3-4-7-23(20)26/h3-4,6-9,12-14,28H,5,10-11,15-16H2,1-2H3
• InChIKey: WASJZFIAEQCKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-7-fluoroquinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92227536
• LogD (pH = 7.4): 2.345483
• Log P: 3.9933782
• 摩尔折射率: 138.1918 cm^3
• 极化性: 47.844803 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: 4.26
• LOG S: -6.38
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 8