1-tert-butyl-4-[({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 780826
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C21H29FN4O/c1-21(2,3)26-12-15(10-19(26)27)11-24(4)13-16-14-25(5)23-20(16)17-8-6-7-9-18(17)22/h6-9,14-15H,10-13H2,1-5H3
• InChIKey: LJNLVCOWKLLKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5969278
• LogD (pH = 7.4): 0.8728809
• Log P: 2.7047348
• 摩尔折射率: 117.4851 cm^3
• 极化性: 41.760765 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6