5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 314499
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5O3/c21-15(22)14-13-11(16-8-17-13)4-6-20(14)7-9-1-2-12(23-9)10-3-5-18-19-10/h1-3,5,8,14H,4,6-7H2,(H,16,17)(H,18,19)(H,21,22)
• InChIKey: HAEJKFRXEIHOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6908052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7180929
• LogD (pH = 7.4): -1.4893892
• Log P: -0.76090455
• 摩尔折射率: 81.6435 cm^3
• 极化性: 31.833282 Å^3
• 极化表面积: 111.04 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: 3
• Log P: -0.34
• LOG S: -3.27
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4