3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 525252
• 分子式: C24H26FN3O2S
• 平均质量: 439.5455432
• 单一同位素质量: 439.17297631
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H26FN3O2S/c1-3-11-27(23-10-12-31(29,30)17-23)15-20-16-28(22-9-4-6-18(2)13-22)26-24(20)19-7-5-8-21(25)14-19/h3-9,13-14,16,23H,1,10-12,15,17H2,2H3
• InChIKey: YTTLYIFCNPYAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3149762
• LogD (pH = 7.4): 4.165797
• Log P: 4.2009935
• 摩尔折射率: 122.6979 cm^3
• 极化性: 49.23302 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7