4-[5-(5-ethoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 448712
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1oc(cc1)OCC)C2)c1c[nH]nc1
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5O3/c1-2-23-14-4-3-13(24-14)16(22)21-6-5-11-12(9-21)20-15(19-11)10-7-17-18-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PGZAVUPIPZVAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-ethoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(5-ethoxyfuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 5-(5-ethoxy-2-furoyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2578915
• LogD (pH = 7.4): 0.36587408
• Log P: 0.36752996
• 摩尔折射率: 96.9175 cm^3
• 极化性: 32.732967 Å^3
• 极化表面积: 100.04 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4