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

• ChemBase编号: 578370
• 分子式: C19H19ClN4O5S3
• 平均质量: 515.02596
• 单一同位素质量: 514.02061041
• SMILES: c1(S(=O)(=O)NCc2n(c(nn2)SCC(=C)Cl)c2ccc(cc2)OC)c(C(=O)OC)scc1
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)c1ccsc1C(=O)OC
• InChI: InChI=1S/C19H19ClN4O5S3/c1-12(20)11-31-19-23-22-16(24(19)13-4-6-14(28-2)7-5-13)10-21-32(26,27)15-8-9-30-17(15)18(25)29-3/h4-9,21H,1,10-11H2,2-3H3
• InChIKey: KMXXMQHHEPSVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-[({[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-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): 3.1825302
• LogD (pH = 7.4): 3.1639764
• Log P: 3.1827867
• 摩尔折射率: 136.9095 cm^3
• 极化性: 49.209682 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: 3.39
• LOG S: -6.38
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 8