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

• ChemBase编号: 605106
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)c(nc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1nc[nH]c1c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H13N5O2/c21-15(22)13-12(16-7-17-13)14-18-8-19-20(14)11-5-9-3-1-2-4-10(9)6-11/h1-4,7-8,11H,5-6H2,(H,16,17)(H,21,22)
• InChIKey: FPKRWSAZLSIWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9099805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47894287
• LogD (pH = 7.4): -1.712702
• Log P: 0.72986716
• 摩尔折射率: 101.301 cm^3
• 极化性: 29.864681 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.51
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3