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

• ChemBase编号: 382399
• 分子式: C24H22ClN5OS2
• 平均质量: 496.04738
• 单一同位素质量: 495.09543003
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl)CSc1ccccn1
• InChI: InChI=1S/C24H22ClN5OS2/c1-17-8-2-5-11-20(17)30-21(14-27-22(31)16-32-23-12-6-7-13-26-23)28-29-24(30)33-15-18-9-3-4-10-19(18)25/h2-13H,14-16H2,1H3,(H,27,31)
• InChIKey: OJEBIXKJLWGTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2097497
• LogD (pH = 7.4): 5.2125707
• Log P: 5.2126117
• 摩尔折射率: 148.7688 cm^3
• 极化性: 53.15661 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9