4-{5-[3-(furan-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 570881
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(c3occc3)ccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccco1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C20H17N5O2/c26-20(14-4-1-3-13(9-14)18-5-2-8-27-18)25-7-6-16-17(12-25)24-19(23-16)15-10-21-22-11-15/h1-5,8-11H,6-7,12H2,(H,21,22)(H,23,24)
• InChIKey: QFJVBAKAYGRQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(furan-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[3-(furan-2-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-[3-(2-furyl)benzoyl]-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: 11.113495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6166838
• LogD (pH = 7.4): 1.7246716
• Log P: 1.7263277
• 摩尔折射率: 111.5886 cm^3
• 极化性: 39.256065 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.16
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3