2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 849698
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1ccc(N2CCNCC2)cc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C17H21N5O2/c23-17(24)15-14-13(5-6-19-15)20-16(21-14)11-1-3-12(4-2-11)22-9-7-18-8-10-22/h1-4,15,18-19H,5-10H2,(H,20,21)(H,23,24)
• InChIKey: SADBQXSYAOOOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(4-piperazin-1-ylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.2814672
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.266315
• LogD (pH = 7.4): -2.4796298
• Log P: -1.960803
• 摩尔折射率: 101.3018 cm^3
• 极化性: 35.297115 Å^3
• 极化表面积: 93.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 4
• Log P: -0.6
• LOG S: -3.15
• 极化表面积: 93.28 Å^2