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

• ChemBase编号: 524542
• 分子式: C19H20ClN5OS2
• 平均质量: 433.978
• 单一同位素质量: 433.07977997
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(CSc1ccccn1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN5OS2/c1-25-16(8-10-21-17(26)13-27-18-7-2-3-9-22-18)23-24-19(25)28-12-14-5-4-6-15(20)11-14/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,26)
• InChIKey: DWCGNVVRTJGZOD-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.766141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2753422
• LogD (pH = 7.4): 3.278208
• Log P: 3.2782445
• 摩尔折射率: 118.3301 cm^3
• 极化性: 44.743183 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: 1.48
• LOG S: -6.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9