1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 430920
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H17N7O3/c23-14(11-6-17-22-5-3-16-13(11)22)20-4-1-2-10(7-20)8-21-9-12(15(24)25)18-19-21/h3,5-6,9-10,16H,1-2,4,7-8H2,(H,24,25)
• InChIKey: GVQRFHZMXQUBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8782248
• LogD (pH = 7.4): -2.9095147
• Log P: 0.5621155
• 摩尔折射率: 109.0112 cm^3
• 极化性: 32.188854 Å^3
• 极化表面积: 121.41 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.46
• 极化表面积: 121.41 Å^2
• 可自由旋转的化学键: 4