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

• ChemBase编号: 537303
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)CSc1[nH]nc(n1)CC)C)c1cccnc1
• InChI: InChI=1S/C17H25N5OS/c1-4-6-9-14(13-8-7-10-18-11-13)22(3)16(23)12-24-17-19-15(5-2)20-21-17/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,19,20,21)
• InChIKey: ITQQBGXVYRHLGR-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-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(1-pyridin-3-ylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.24648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1695442
• LogD (pH = 7.4): 3.1823888
• Log P: 3.2394512
• 摩尔折射率: 98.8513 cm^3
• 极化性: 37.56506 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.79
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9