3-({[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 855025
• 分子式: C14H16F2N4O2S
• 平均质量: 342.3642464
• 单一同位素质量: 342.09620321
• SMILES: n1(c(ncn1)CN(C1CS(=O)(=O)CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1c1ccc(cc1F)F
• InChI: InChI=1S/C14H16F2N4O2S/c1-19(11-4-5-23(21,22)8-11)7-14-17-9-18-20(14)13-3-2-10(15)6-12(13)16/h2-3,6,9,11H,4-5,7-8H2,1H3
• InChIKey: JKSZCWKWUQHDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3892546
• LogD (pH = 7.4): 0.4517377
• Log P: 0.45259538
• 摩尔折射率: 82.4473 cm^3
• 极化性: 32.00908 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4