2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 584257
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H19N5OS/c1-3-15-19-17(21-20-15)24-11-16(23)22(2)10-12-6-4-8-14-13(12)7-5-9-18-14/h4-9H,3,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: CTTACNFQJQGPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8644762
• LogD (pH = 7.4): 2.8269181
• Log P: 2.8832521
• 摩尔折射率: 96.7847 cm^3
• 极化性: 37.706764 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6