2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 696375
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C17H18N6O2/c24-15-9-14(20-13-4-2-1-3-12(13)15)17(25)23-7-5-22(6-8-23)10-16-18-11-19-21-16/h1-4,9,11H,5-8,10H2,(H,20,24)(H,18,19,21)
• InChIKey: PRUBHPITHMQQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.262322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23059006
• LogD (pH = 7.4): -0.2695665
• Log P: -0.21619657
• 摩尔折射率: 97.1003 cm^3
• 极化性: 34.683403 Å^3
• 极化表面积: 94.22 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: 1.02
• LOG S: -2.54
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3