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

• ChemBase编号: 708189
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: n1c(noc1C(NC(=O)c1nnn(c1)CCN)C)c1ncccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H16N8O2/c1-9(17-13(23)11-8-22(7-5-15)21-19-11)14-18-12(20-24-14)10-4-2-3-6-16-10/h2-4,6,8-9H,5,7,15H2,1H3,(H,17,23)
• InChIKey: FIGFJLTYRYNUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.405646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0037594
• LogD (pH = 7.4): -2.0326736
• Log P: 0.010515856
• 摩尔折射率: 106.8031 cm^3
• 极化性: 32.09667 Å^3
• 极化表面积: 137.64 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: 8
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.83
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 6