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

• ChemBase编号: 655392
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H14FN5O/c17-11-3-1-2-10(6-11)15-12(7-20-21-15)16(23)22-5-4-13-14(8-22)19-9-18-13/h1-3,6-7,9H,4-5,8H2,(H,18,19)(H,20,21)
• InChIKey: XKWAYROMTZTETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.513002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6386583
• LogD (pH = 7.4): 1.1528718
• Log P: 1.169863
• 摩尔折射率: 83.9405 cm^3
• 极化性: 31.794907 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.86
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2