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

• ChemBase编号: 588338
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: n1c(n(nc1C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCn1nc(nc1C)C)F
• InChI: InChI=1S/C17H20FN5O2/c1-10-20-11(2)23(22-10)7-3-6-19-17(25)14-9-16(24)21-15-5-4-12(18)8-13(14)15/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: QXYITCXQJYKZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7015377
• LogD (pH = 7.4): 0.7024795
• Log P: 0.70249164
• 摩尔折射率: 103.4581 cm^3
• 极化性: 33.691555 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.02
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5