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

• ChemBase编号: 326445
• 分子式: C26H24F2N4O2S
• 平均质量: 494.5561664
• 单一同位素质量: 494.15880347
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1ccc(c2cc(F)ccc2)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C26H24F2N4O2S/c1-17(29-25(33)19-8-6-18(7-9-19)20-4-3-5-22(28)16-20)24-30-31-26(32(24)2)35-15-14-34-23-12-10-21(27)11-13-23/h3-13,16-17H,14-15H2,1-2H3,(H,29,33)
• InChIKey: QICYDABXEWXBPZ-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]-4-(3-fluorophenyl)benzamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(3-fluorophenyl)benzamide
• 别名: 3'-fluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.805602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1881547
• LogD (pH = 7.4): 5.1881804
• Log P: 5.188181
• 摩尔折射率: 135.0909 cm^3
• 极化性: 51.41707 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -8.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9