3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline

• ChemBase编号: 713417
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: n1(C2CN(C2)Cc2c(nc3c(c2)cccc3C)c2sccc2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C23H24N4S/c1-15-6-4-7-18-11-19(23(24-22(15)18)21-8-5-9-28-21)12-26-13-20(14-26)27-17(3)10-16(2)25-27/h4-11,20H,12-14H2,1-3H3
• InChIKey: KZJPUDDOANZWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]methyl}-8-methyl-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0983243
• LogD (pH = 7.4): 4.6142063
• Log P: 4.844697
• 摩尔折射率: 125.6521 cm^3
• 极化性: 46.403877 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.79
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4