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

• ChemBase编号: 587167
• 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)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl)CSc1ccccn1
• InChI: InChI=1S/C24H22ClN5OS2/c25-20-11-5-4-10-19(20)16-33-24-29-28-21(30(24)15-18-8-2-1-3-9-18)14-27-22(31)17-32-23-12-6-7-13-26-23/h1-13H,14-17H2,(H,27,31)
• InChIKey: DJSLYGUKZNTXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.260055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7628317
• LogD (pH = 7.4): 4.765663
• Log P: 4.765705
• 摩尔折射率: 138.2433 cm^3
• 极化性: 52.48095 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10