5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 385014
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: c1(c2nc(n[nH]2)C2CCOCC2)c(nc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1nc[nH]c1c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C11H13N5O3/c17-11(18)8-7(12-5-13-8)10-14-9(15-16-10)6-1-3-19-4-2-6/h5-6H,1-4H2,(H,12,13)(H,17,18)(H,14,15,16)
• InChIKey: DSDHMCJENJLJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-1H-imidazole-4-carboxylic acid
• 别名: 5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9140288
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1102235
• LogD (pH = 7.4): -3.6525557
• Log P: -0.91877085
• 摩尔折射率: 77.1127 cm^3
• 极化性: 24.89514 Å^3
• 极化表面积: 116.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.55
• 极化表面积: 116.78 Å^2
• 可自由旋转的化学键: 3