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

• ChemBase编号: 439207
• 分子式: C23H22ClN5OS2
• 平均质量: 484.03668
• 单一同位素质量: 483.09543003
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN5OS2/c1-16-26-19(15-31-16)11-22(30)25-12-21-27-28-23(29(21)13-17-7-3-2-4-8-17)32-14-18-9-5-6-10-20(18)24/h2-10,15H,11-14H2,1H3,(H,25,30)
• InChIKey: JSNBEOAQMZLPPV-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-methyl-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-methyl-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-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.357782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.398126
• LogD (pH = 7.4): 4.399488
• Log P: 4.3995094
• 摩尔折射率: 131.6803 cm^3
• 极化性: 49.869083 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9