1-(3-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 337069
• 分子式: C16H16FN5
• 平均质量: 297.3301432
• 单一同位素质量: 297.13897376
• SMILES: n1(ncc(c1)CN1Cc2c([nH]cn2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H16FN5/c17-13-2-1-3-14(6-13)22-9-12(7-20-22)8-21-5-4-15-16(10-21)19-11-18-15/h1-3,6-7,9,11H,4-5,8,10H2,(H,18,19)
• InChIKey: YLRBORHNRJHBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29191893
• LogD (pH = 7.4): 1.2874379
• Log P: 1.5618262
• 摩尔折射率: 83.5215 cm^3
• 极化性: 31.54603 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.27
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3