2-(1H-indazol-1-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 379301
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Cn1ncc2c1cccc2)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H14N6O2/c1-8(12-16-13(21)18-17-12)15-11(20)7-19-10-5-3-2-4-9(10)6-14-19/h2-6,8H,7H2,1H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: FXTGNDZHBAUQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.382606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.024398312
• LogD (pH = 7.4): -0.014682622
• Log P: 0.024935363
• 摩尔折射率: 85.193 cm^3
• 极化性: 29.261435 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.22
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 4