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

• ChemBase编号: 722788
• 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)c1cc(c2cc(F)ccc2)ccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1cccc(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C26H24F2N4O2S/c1-17(29-25(33)20-7-3-5-18(15-20)19-6-4-8-22(28)16-19)24-30-31-26(32(24)2)35-14-13-34-23-11-9-21(27)10-12-23/h3-12,15-17H,13-14H2,1-2H3,(H,29,33)
• InChIKey: NXUMQTWMNCNKHS-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]-3-(3-fluorophenyl)benzamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(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]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.97555
• 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: 51.417007 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: -8.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9