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

• ChemBase编号: 640196
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H18N6O/c28-21(15-5-3-14(4-6-15)17-7-10-25-26-17)27-11-8-18-19(24-13-23-18)20(27)16-2-1-9-22-12-16/h1-7,9-10,12-13,20H,8,11H2,(H,23,24)(H,25,26)
• InChIKey: ZVHGUOJRSRRDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2438184
• LogD (pH = 7.4): 1.733702
• Log P: 1.745918
• 摩尔折射率: 105.9251 cm^3
• 极化性: 40.80696 Å^3
• 极化表面积: 90.56 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: -0.2
• LOG S: -1.74
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3