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

• ChemBase编号: 853332
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5O3/c21-15(22)13-5-11-12(17-8-16-11)7-20(13)6-9-1-2-14(23-9)10-3-4-18-19-10/h1-4,8,13H,5-7H2,(H,16,17)(H,18,19)(H,21,22)
• InChIKey: JUPJECHRBIHLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0519629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0188788
• LogD (pH = 7.4): -1.905206
• Log P: -1.0392661
• 摩尔折射率: 81.3273 cm^3
• 极化性: 31.909082 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: -0.01
• LOG S: -4.86
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4