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

• ChemBase编号: 756301
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(C(=O)N2CCN(C(=O)c3nc[nH]n3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H16N6O3/c24-14-9-12(11-3-1-2-4-13(11)20-14)16(25)22-5-7-23(8-6-22)17(26)15-18-10-19-21-15/h1-4,9-10H,5-8H2,(H,20,24)(H,18,19,21)
• InChIKey: QPVDTOAXVWYXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.226195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18348028
• LogD (pH = 7.4): 0.12507874
• Log P: 0.18428095
• 摩尔折射率: 96.4082 cm^3
• 极化性: 34.29472 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.69
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2