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

• ChemBase编号: 391426
• 分子式: C25H24ClFN4O3S2
• 平均质量: 547.0644632
• 单一同位素质量: 546.09623855
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCCc1n(c(nn1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C)Cl
• InChI: InChI=1S/C25H24ClFN4O3S2/c1-17-5-3-4-6-18(17)16-35-25-30-29-24(31(25)21-10-8-20(27)9-11-21)13-14-28-36(32,33)23-15-19(26)7-12-22(23)34-2/h3-12,15,28H,13-14,16H2,1-2H3
• InChIKey: SLLLHTPHCMFNLH-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}-2-methoxybenzene-1-sulfonamide
• IUPAC传统名: 5-chloro-N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2-methoxybenzenesulfonamide
• 别名: 5-chloro-N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.930319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.675808
• LogD (pH = 7.4): 5.664812
• Log P: 5.6759768
• 摩尔折射率: 153.3358 cm^3
• 极化性: 55.427845 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.7
• LOG S: -8.04
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8