N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 317012
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: n1c(n(nc1C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nc(nc1C)C)F
• InChI: InChI=1S/C16H18FN5O2/c1-9-19-10(2)22(21-9)6-5-18-16(24)13-8-15(23)20-14-4-3-11(17)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: QBNMNNJAOBWKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6285035
• LogD (pH = 7.4): 0.6294243
• Log P: 0.6294362
• 摩尔折射率: 98.5927 cm^3
• 极化性: 31.865593 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.74
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4