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

• ChemBase编号: 610004
• 分子式: C18H19FN4O2S2
• 平均质量: 406.4974632
• 单一同位素质量: 406.09334609
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1sccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1cccs1)C
• InChI: InChI=1S/C18H19FN4O2S2/c1-12(20-17(24)15-4-3-10-26-15)16-21-22-18(23(16)2)27-11-9-25-14-7-5-13(19)6-8-14/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)
• InChIKey: QJPUBYNTINBQDW-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-carboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0967045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3111088
• LogD (pH = 7.4): 3.3111346
• Log P: 3.311135
• 摩尔折射率: 106.6282 cm^3
• 极化性: 39.58117 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8