N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 633916
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c(n(nc1C)CCNC(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H16FN5O/c1-10-19-11(2)22(21-10)9-8-18-16(23)14-7-6-12-4-3-5-13(17)15(12)20-14/h3-7H,8-9H2,1-2H3,(H,18,23)
• InChIKey: FDAFJBGHPNBJPA-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]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.004305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.888517
• LogD (pH = 7.4): 1.8894343
• Log P: 1.8894461
• 摩尔折射率: 95.0304 cm^3
• 极化性: 32.183716 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.98
• LOG S: -2.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4