3-{[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 651841
• 分子式: C15H13N7O
• 平均质量: 307.31002
• 单一同位素质量: 307.11815807
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)[nH]n1)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: O=c1[nH]nc([nH]1)Cn1nnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C15H13N7O/c1-9-4-5-10(11-3-2-6-16-14(9)11)12-7-22(21-18-12)8-13-17-15(23)20-19-13/h2-7H,8H2,1H3,(H2,17,19,20,23)
• InChIKey: JOKHXRBZVXCIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[4-(8-methylquinolin-5-yl)-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.353907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8421093
• LogD (pH = 7.4): 1.8233733
• Log P: 1.8658524
• 摩尔折射率: 93.6516 cm^3
• 极化性: 33.45945 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.82
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3