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

• ChemBase编号: 624751
• 分子式: C24H28FN5O2S
• 平均质量: 469.5748232
• 单一同位素质量: 469.19477438
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2ccc(cc2)F)ccc1)SCCN1CCOCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H28FN5O2S/c1-29-22(27-28-24(29)33-16-13-30-11-14-32-15-12-30)9-10-26-23(31)20-4-2-3-19(17-20)18-5-7-21(25)8-6-18/h2-8,17H,9-16H2,1H3,(H,26,31)
• InChIKey: NMYKQTXTNWSPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4'-fluoro-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.080961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1209211
• LogD (pH = 7.4): 2.8452928
• Log P: 2.869822
• 摩尔折射率: 131.6214 cm^3
• 极化性: 50.338287 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9