6-fluoro-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 705586
• 分子式: C17H17FN6O3
• 平均质量: 372.3536832
• 单一同位素质量: 372.13461665
• SMILES: c1(C(=O)N2CCN(C(=O)C3c4c(NC(=O)C3)ccc(c4)F)CC2)nc[nH]n1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)F
• InChI: InChI=1S/C17H17FN6O3/c18-10-1-2-13-11(7-10)12(8-14(25)21-13)16(26)23-3-5-24(6-4-23)17(27)15-19-9-20-22-15/h1-2,7,9,12H,3-6,8H2,(H,21,25)(H,19,20,22)
• InChIKey: KMXACRYJMFVIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1475244
• LogD (pH = 7.4): -0.20592602
• Log P: -0.14672418
• 摩尔折射率: 95.772 cm^3
• 极化性: 34.250202 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: -1.18
• LOG S: -2.22
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 2