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

• ChemBase编号: 700624
• 分子式: C23H22ClN5OS2
• 平均质量: 484.03668
• 单一同位素质量: 483.09543003
• SMILES: n1(c(nnc1CCNC(=O)Cc1nc(sc1)c1ccccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClN5OS2/c1-29-20(27-28-23(29)32-14-16-6-5-9-18(24)12-16)10-11-25-21(30)13-19-15-31-22(26-19)17-7-3-2-4-8-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,30)
• InChIKey: ZINMSFOOSKOOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.813551
• LogD (pH = 7.4): 4.813752
• Log P: 4.8137546
• 摩尔折射率: 142.428 cm^3
• 极化性: 50.616936 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: 2.68
• LOG S: -8.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9