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

• ChemBase编号: 561427
• 分子式: C13H13ClFN3O2S
• 平均质量: 329.7776232
• 单一同位素质量: 329.04010357
• SMILES: S1(=O)(=O)CC(c2n(Cc3c(Cl)cccc3F)ncn2)CC1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1C1CCS(=O)(=O)C1)Cl
• InChI: InChI=1S/C13H13ClFN3O2S/c14-11-2-1-3-12(15)10(11)6-18-13(16-8-17-18)9-4-5-21(19,20)7-9/h1-3,8-9H,4-7H2
• InChIKey: LVHRWSGQVMLIDP-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}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3199999
• LogD (pH = 7.4): 1.3200716
• Log P: 1.3200725
• 摩尔折射率: 89.5602 cm^3
• 极化性: 30.127815 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.83
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3