5-chloro-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide

• ChemBase编号: 521864
• 分子式: C11H15ClN4O2S3
• 平均质量: 366.9104
• 单一同位素质量: 366.00456642
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NC(c1n(c(nn1)SCC)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NS(=O)(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C11H15ClN4O2S3/c1-4-19-11-14-13-10(16(11)3)7(2)15-21(17,18)9-6-5-8(12)20-9/h5-7,15H,4H2,1-3H3
• InChIKey: JGWKFNXTXLZKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}thiophene-2-sulfonamide
• 别名: 5-chloro-N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.839487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5958843
• LogD (pH = 7.4): 2.5823758
• Log P: 2.5960865
• 摩尔折射率: 86.8742 cm^3
• 极化性: 34.114548 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.33
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4