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

• ChemBase编号: 863893
• 分子式: C22H25FN4O4S3
• 平均质量: 524.6517032
• 单一同位素质量: 524.10219652
• SMILES: c1(S(=O)(=O)NCc2n(c(nn2)SCC2CCCCC2)c2ccc(cc2)F)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C22H25FN4O4S3/c1-31-21(28)20-18(11-12-32-20)34(29,30)24-13-19-25-26-22(33-14-15-5-3-2-4-6-15)27(19)17-9-7-16(23)8-10-17/h7-12,15,24H,2-6,13-14H2,1H3
• InChIKey: OFTIXKLRPNWMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.698883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7850804
• LogD (pH = 7.4): 4.766527
• Log P: 4.785338
• 摩尔折射率: 142.3748 cm^3
• 极化性: 51.36572 Å^3
• 极化表面积: 103.18 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: 8
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.7
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 8