1-{4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-imidazole

• ChemBase编号: 789878
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(n2cncc2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H18FN5O/c23-17-3-1-2-16(12-17)21-19-13-27(10-8-20(19)25-26-21)22(29)15-4-6-18(7-5-15)28-11-9-24-14-28/h1-7,9,11-12,14H,8,10,13H2,(H,25,26)
• InChIKey: PJCYQUHSNKQGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-imidazole
• IUPAC传统名: 1-{4-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}imidazole
• 别名: 3-(3-fluorophenyl)-5-[4-(1H-imidazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.007941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4946086
• LogD (pH = 7.4): 2.9374757
• Log P: 2.9700255
• 摩尔折射率: 119.4563 cm^3
• 极化性: 42.03541 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.04
• LOG S: -5.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3