3-[({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 432133
• 分子式: C15H18ClFN4O2S
• 平均质量: 372.8454232
• 单一同位素质量: 372.08230274
• SMILES: S1(=O)(=O)CC(N(Cc2n(Cc3c(Cl)cccc3F)ncn2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H18ClFN4O2S/c1-20(11-5-6-24(22,23)9-11)8-15-18-10-19-21(15)7-12-13(16)3-2-4-14(12)17/h2-4,10-11H,5-9H2,1H3
• InChIKey: JLHATGJBUNFQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(2-chloro-6-fluorobenzyl)-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): 0.93469286
• LogD (pH = 7.4): 0.97984564
• Log P: 0.9804528
• 摩尔折射率: 102.19 cm^3
• 极化性: 35.297955 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.35
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5