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

• ChemBase编号: 739355
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: N1(C(=O)c2cc(n[nH]2)c2oc(cc2)C)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C20H18N6O2/c1-12-5-6-17(28-12)15-10-16(25-24-15)20(27)26-9-7-13-18(23-11-22-13)19(26)14-4-2-3-8-21-14/h2-6,8,10-11,19H,7,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FFHDUOMBKKWKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.650352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8831589
• LogD (pH = 7.4): 1.2777511
• Log P: 1.3115774
• 摩尔折射率: 102.9712 cm^3
• 极化性: 39.464848 Å^3
• 极化表面积: 103.7 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.49
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3