5-chloro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide

• ChemBase编号: 354514
• 分子式: C22H20ClFN4O2S3
• 平均质量: 523.0662032
• 单一同位素质量: 522.0420948
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NCCc1n(c(nn1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNS(=O)(=O)c2ccc(s2)Cl)nnc1SCc1ccccc1C
• InChI: InChI=1S/C22H20ClFN4O2S3/c1-15-4-2-3-5-16(15)14-31-22-27-26-20(28(22)18-8-6-17(24)7-9-18)12-13-25-33(29,30)21-11-10-19(23)32-21/h2-11,25H,12-14H2,1H3
• InChIKey: KTISBNNXNIKKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide
• 别名: 5-chloro-N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.210661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9453077
• LogD (pH = 7.4): 5.8912253
• Log P: 5.946082
• 摩尔折射率: 142.2982 cm^3
• 极化性: 51.68875 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.02
• LOG S: -8.07
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8