1-(3-fluorophenyl)-4-{1H-imidazo[4,5-c]pyridin-2-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 643991
• 分子式: C20H14FN5O
• 平均质量: 359.3564632
• 单一同位素质量: 359.11823831
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)c1nc2c([nH]1)ccnc2
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)c1nc2c([nH]1)ccnc2
• InChI: InChI=1S/C20H14FN5O/c1-12-5-6-18(27-12)19-15(20-23-16-7-8-22-10-17(16)24-20)11-26(25-19)14-4-2-3-13(21)9-14/h2-11H,1H3,(H,23,24)
• InChIKey: CBUPMHVQSFVVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-{1H-imidazo[4,5-c]pyridin-2-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-{1H-imidazo[4,5-c]pyridin-2-yl}-3-(5-methylfuran-2-yl)pyrazole
• 别名: 2-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.561016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5877295
• LogD (pH = 7.4): 3.5853827
• Log P: 3.588006
• 摩尔折射率: 108.7961 cm^3
• 极化性: 40.37727 Å^3
• 极化表面积: 72.53 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: 4.39
• LOG S: -5.57
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3