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

• ChemBase编号: 504925
• 分子式: C26H25FN4O2S
• 平均质量: 476.5657032
• 单一同位素质量: 476.16822528
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1ccc(cc1)c1ccccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H25FN4O2S/c1-18(28-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19)24-29-30-26(31(24)2)34-17-16-33-23-14-12-22(27)13-15-23/h3-15,18H,16-17H2,1-2H3,(H,28,32)
• InChIKey: MLHDRDJLAGBZAJ-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-phenylbenzamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
• 别名: 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: 14.831194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0454526
• LogD (pH = 7.4): 5.045479
• Log P: 5.045479
• 摩尔折射率: 134.8745 cm^3
• 极化性: 51.748707 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: 4.25
• LOG S: -8.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9