1-cyclopropyl-4-[({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 413317
• 分子式: C24H27FN4OS
• 平均质量: 438.5607832
• 单一同位素质量: 438.18896072
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCC1CN(C(=O)C1)C1CC1)c1c(F)cccc1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNCc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C24H27FN4OS/c1-15-9-20(16(2)31-15)24-18(14-29(27-24)22-6-4-3-5-21(22)25)12-26-11-17-10-23(30)28(13-17)19-7-8-19/h3-6,9,14,17,19,26H,7-8,10-13H2,1-2H3
• InChIKey: AKVDUDOJICDPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[({[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2663534
• LogD (pH = 7.4): 2.2047298
• Log P: 4.4634137
• 摩尔折射率: 122.2727 cm^3
• 极化性: 48.03838 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7