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

• ChemBase编号: 826084
• 分子式: C12H13N9O2
• 平均质量: 315.29072
• 单一同位素质量: 315.1192207
• SMILES: c1(nc(on1)CNC(=O)c1nnn(c1)CCN)c1ncccn1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C12H13N9O2/c13-2-5-21-7-8(18-20-21)12(22)16-6-9-17-11(19-23-9)10-14-3-1-4-15-10/h1,3-4,7H,2,5-6,13H2,(H,16,22)
• InChIKey: HENKJAQCGRTHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277446
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.9087276
• LogD (pH = 7.4): -2.9375138
• Log P: -0.92078334
• 摩尔折射率: 111.7773 cm^3
• 极化性: 28.819935 Å^3
• 极化表面积: 150.53 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: 9
• 质子供体: 2
• Log P: -2.32
• LOG S: -0.83
• 极化表面积: 150.53 Å^2
• 可自由旋转的化学键: 6