4-(5-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole

• ChemBase编号: 463815
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)nc([nH]2)c1cn[nH]c1
• InChI: InChI=1S/C17H15N7O/c25-17(14-10-23-5-2-1-3-15(23)20-14)24-6-4-12-13(9-24)22-16(21-12)11-7-18-19-8-11/h1-3,5,7-8,10H,4,6,9H2,(H,18,19)(H,21,22)
• InChIKey: OLVXFNLHAHNVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole
• IUPAC传统名: 4-(5-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole
• 别名: 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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: 11.113485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07689225
• LogD (pH = 7.4): 0.18929698
• Log P: 0.19100957
• 摩尔折射率: 103.5679 cm^3
• 极化性: 34.42431 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 2