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

• ChemBase编号: 669418
• 分子式: C25H23FN4OS
• 平均质量: 446.5397232
• 单一同位素质量: 446.1576606
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C25H23FN4OS/c1-30-22(28-29-25(30)32-17-18-12-14-21(26)15-13-18)16-27-24(31)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3,(H,27,31)
• InChIKey: SFWWCKBYNWQIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 12.9323225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.722747
• LogD (pH = 7.4): 4.7227745
• Log P: 4.722776
• 摩尔折射率: 127.8717 cm^3
• 极化性: 48.09394 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -7.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8