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

• ChemBase编号: 344573
• 分子式: C28H24ClN5OS2
• 平均质量: 546.10606
• 单一同位素质量: 545.11108009
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C28H24ClN5OS2/c29-24-14-8-7-13-22(24)18-37-28-33-32-25(34(28)17-20-9-3-1-4-10-20)16-30-26(35)15-23-19-36-27(31-23)21-11-5-2-6-12-21/h1-14,19H,15-18H2,(H,30,35)
• InChIKey: RYJUSEABFLNZMU-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-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.557415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.30104
• LogD (pH = 7.4): 6.30121
• Log P: 6.301215
• 摩尔折射率: 162.3412 cm^3
• 极化性: 58.3625 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -8.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10