5-(3-phenylpropyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 401902
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(CC(N(C1)CCCc1ccccc1)C(=O)O)nc[nH]2
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1CCCc1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)15-9-13-14(18-11-17-13)10-19(15)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,17,18)(H,20,21)
• InChIKey: XCBNMDJVPGPVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(3-phenylpropyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(3-phenylpropyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4883145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0703439
• LogD (pH = 7.4): -0.77301115
• Log P: -0.7684931
• 摩尔折射率: 79.9633 cm^3
• 极化性: 30.856121 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -4.76
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5