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

• ChemBase编号: 603688
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N6O2S/c1-2-12-17-15(21-19-12)24-8-13(22)16-7-11-9-5-3-4-6-10(9)14(23)20-18-11/h3-6H,2,7-8H2,1H3,(H,16,22)(H,20,23)(H,17,19,21)
• InChIKey: ILKJENJPLTVVOO-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-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.245664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3534861
• LogD (pH = 7.4): 1.2980648
• Log P: 1.354254
• 摩尔折射率: 92.7913 cm^3
• 极化性: 33.98511 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.32
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6