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

• ChemBase编号: 745705
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H16N8O2/c1-21(14(23)11-8-22(6-4-15)20-18-11)9-12-17-13(19-24-12)10-3-2-5-16-7-10/h2-3,5,7-8H,4,6,9,15H2,1H3
• InChIKey: AHKGEKXNUKKKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.685611
• LogD (pH = 7.4): -2.709186
• Log P: -0.5162262
• 摩尔折射率: 107.5779 cm^3
• 极化性: 32.08899 Å^3
• 极化表面积: 128.85 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: 1
• Log P: -1.61
• LOG S: -1.53
• 极化表面积: 128.85 Å^2
• 可自由旋转的化学键: 6