4-{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: 659810
• 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)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H18N6O2/c1-12-2-3-17(28-12)15-10-16(25-24-15)20(27)26-9-6-14-18(23-11-22-14)19(26)13-4-7-21-8-5-13/h2-5,7-8,10-11,19H,6,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VOGBUYDJAKPFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{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-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.651975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3794522
• LogD (pH = 7.4): 0.8896958
• Log P: 0.9257271
• 摩尔折射率: 103.3432 cm^3
• 极化性: 39.463634 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: -0.52
• LOG S: -1.5
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3