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

• ChemBase编号: 737955
• 分子式: C18H19FN4O3S
• 平均质量: 390.4318632
• 单一同位素质量: 390.11618971
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1occc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C18H19FN4O3S/c1-12(20-17(24)15-4-3-9-26-15)16-21-22-18(23(16)2)27-11-10-25-14-7-5-13(19)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,20,24)
• InChIKey: BSBVCWGGTIABHB-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]furan-2-carboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.970979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4584742
• LogD (pH = 7.4): 2.4585
• Log P: 2.4585004
• 摩尔折射率: 102.1292 cm^3
• 极化性: 37.79714 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.76
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8