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

• ChemBase编号: 667688
• 分子式: C17H19FN4O3S3
• 平均质量: 442.5511632
• 单一同位素质量: 442.06033171
• SMILES: S(=O)(=O)(c1sccc1)NC(c1n(c(nn1)SCCOc1ccc(F)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H19FN4O3S3/c1-12(21-28(23,24)15-4-3-10-26-15)16-19-20-17(22(16)2)27-11-9-25-14-7-5-13(18)6-8-14/h3-8,10,12,21H,9,11H2,1-2H3
• InChIKey: OBGWMSWQWOWPJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.27113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0999916
• LogD (pH = 7.4): 3.094943
• Log P: 3.100082
• 摩尔折射率: 109.0835 cm^3
• 极化性: 42.091763 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.39
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8