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

• ChemBase编号: 719878
• 分子式: C26H27FN4O4S2
• 平均质量: 542.6453832
• 单一同位素质量: 542.14577558
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCCc1n(c(nn1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C)OC
• InChI: InChI=1S/C26H27FN4O4S2/c1-18-6-4-5-7-19(18)17-36-26-30-29-25(31(26)21-10-8-20(27)9-11-21)14-15-28-37(32,33)24-16-22(34-2)12-13-23(24)35-3/h4-13,16,28H,14-15,17H2,1-3H3
• InChIKey: BYLGHHCSMOTEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.431181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.91419
• LogD (pH = 7.4): 4.910698
• Log P: 4.914261
• 摩尔折射率: 154.9942 cm^3
• 极化性: 56.06756 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.84
• LOG S: -7.13
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8