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

• ChemBase编号: 501989
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O2S/c1-3-9-22(15-8-10-25(23,24)13-15)12-14-11-21(2)20-18(14)16-6-4-5-7-17(16)19/h3-7,11,15H,1,8-10,12-13H2,2H3
• InChIKey: WCAYAZIOUFQISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(2-fluorophenyl)-1-methyl-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): 1.1139808
• LogD (pH = 7.4): 1.9916776
• Log P: 2.0296137
• 摩尔折射率: 108.1984 cm^3
• 极化性: 38.961143 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6