ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 362356
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c1(oc(cc1)CNc1nc(c2c(F)cccc2)cnn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O3/c1-2-24-16(23)15-8-7-11(25-15)9-19-17-21-14(10-20-22-17)12-5-3-4-6-13(12)18/h3-8,10H,2,9H2,1H3,(H,19,21,22)
• InChIKey: SUVMTMGGIVFHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 11.622498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.462291
• LogD (pH = 7.4): 2.4622881
• Log P: 2.4623132
• 摩尔折射率: 91.3609 cm^3
• 极化性: 34.024094 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.98
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5