1-ethyl-4-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 392969
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C
• InChI: InChI=1S/C25H29FN4O2/c1-4-29-15-18(12-24(29)31)14-28(2)16-19-17-30(20-8-6-5-7-9-20)27-25(19)22-11-10-21(32-3)13-23(22)26/h5-11,13,17-18H,4,12,14-16H2,1-3H3
• InChIKey: WFZADZDNSMVGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2224972
• LogD (pH = 7.4): 1.7173426
• Log P: 3.5078702
• 摩尔折射率: 124.3496 cm^3
• 极化性: 49.106983 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6