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

• ChemBase编号: 407287
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(c2c(nc[nH]2)C(=O)O)nc(nn1c1ccccc1)C1COCC1
• Canonical SMILES: OC(=O)c1nc[nH]c1c1nc(nn1c1ccccc1)C1COCC1
• InChI: InChI=1S/C16H15N5O3/c22-16(23)13-12(17-9-18-13)15-19-14(10-6-7-24-8-10)20-21(15)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,17,18)(H,22,23)
• InChIKey: OTJDKKUKMKYSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8976814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7059395
• LogD (pH = 7.4): -1.9117398
• Log P: 0.52879864
• 摩尔折射率: 97.032 cm^3
• 极化性: 33.22601 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.64
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4