4-fluoro-N-{2-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 680721
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1(c(nc(n1)C)CCNC(=O)c1ccc(cc1)F)c1c2ncccc2ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H18FN5O/c1-14-25-19(11-13-24-21(28)16-7-9-17(22)10-8-16)27(26-14)18-6-2-4-15-5-3-12-23-20(15)18/h2-10,12H,11,13H2,1H3,(H,24,28)
• InChIKey: YGPCZCKKIBGPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-fluoro-N-[2-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.761334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2318625
• LogD (pH = 7.4): 3.234156
• Log P: 3.2341852
• 摩尔折射率: 104.97 cm^3
• 极化性: 40.65716 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5