methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 832196
• 分子式: C21H21F3N4O5S3
• 平均质量: 562.6054496
• 单一同位素质量: 562.06261745
• SMILES: c1(S(=O)(=O)NCc2n(c(nn2)SCC2OCCC2)c2cc(C(F)(F)F)ccc2)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C21H21F3N4O5S3/c1-32-19(29)18-16(7-9-34-18)36(30,31)25-11-17-26-27-20(35-12-15-6-3-8-33-15)28(17)14-5-2-4-13(10-14)21(22,23)24/h2,4-5,7,9-10,15,25H,3,6,8,11-12H2,1H3
• InChIKey: QHERRWSXEUCOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-{[({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6686256
• LogD (pH = 7.4): 3.650072
• Log P: 3.6688826
• 摩尔折射率: 140.7958 cm^3
• 极化性: 49.936707 Å^3
• 极化表面积: 112.41 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: 9
• 质子供体: 1
• Log P: 3.12
• LOG S: -7.46
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 8