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

• ChemBase编号: 531678
• 分子式: C24H23FN4O4S3
• 平均质量: 546.6572232
• 单一同位素质量: 546.08654646
• SMILES: c1(S(=O)(=O)NCCc2n(c(nn2)SCc2c(C)cccc2)c2ccc(cc2)F)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C24H23FN4O4S3/c1-16-5-3-4-6-17(16)15-35-24-28-27-21(29(24)19-9-7-18(25)8-10-19)11-13-26-36(31,32)20-12-14-34-22(20)23(30)33-2/h3-10,12,14,26H,11,13,15H2,1-2H3
• InChIKey: REWYYQWASOLXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-{[(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 8.721238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1457047
• LogD (pH = 7.4): 5.128071
• Log P: 5.1459618
• 摩尔折射率: 150.983 cm^3
• 极化性: 54.206436 Å^3
• 极化表面积: 103.18 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: 4.5
• LOG S: -7.66
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 9