5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 728893
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H15N5O4/c1-8-2-3-12(25-8)10-6-11(20-19-10)15(22)21-5-4-9-13(18-7-17-9)14(21)16(23)24/h2-3,6-7,14H,4-5H2,1H3,(H,17,18)(H,19,20)(H,23,24)
• InChIKey: HFQPZOAXDGSZCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -1.0892644
• 摩尔折射率: 87.1223 cm^3
• 极化性: 33.208744 Å^3
• 极化表面积: 128.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.3528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1720209
• LogD (pH = 7.4): -2.4458673

Provided by Chembridge

• Log P: -1.35
• LOG S: -1.85
• 极化表面积: 128.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 3