1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 675125
• 分子式: C14H13F2N7O2
• 平均质量: 349.2955264
• 单一同位素质量: 349.10987913
• SMILES: c1(nc(no1)CNC(=O)c1nnn(c1)CCN)c1c(F)cccc1F
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C14H13F2N7O2/c15-8-2-1-3-9(16)12(8)14-19-11(21-25-14)6-18-13(24)10-7-23(5-4-17)22-20-10/h1-3,7H,4-6,17H2,(H,18,24)
• InChIKey: RVSQNILHXQBFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.337105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3876505
• LogD (pH = 7.4): -1.416501
• Log P: 0.60289466
• 摩尔折射率: 105.1451 cm^3
• 极化性: 30.680447 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.08
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6