N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 437940
• 分子式: C20H23N5OS2
• 平均质量: 413.55952
• 单一同位素质量: 413.13440238
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)CSc1ncccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)CSc1ccccn1
• InChI: InChI=1S/C20H23N5OS2/c1-14-8-4-5-9-16(14)12-28-20-24-23-19(25(20)3)15(2)22-17(26)13-27-18-10-6-7-11-21-18/h4-11,15H,12-13H2,1-3H3,(H,22,26)
• InChIKey: AIDRHUPNNMZHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.512467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5164993
• LogD (pH = 7.4): 3.5193336
• Log P: 3.5193727
• 摩尔折射率: 118.361 cm^3
• 极化性: 44.6255 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8