1-(3-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 520514
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(C(=O)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H20FN3O/c1-14(26)16-5-2-4-15(10-16)12-25-9-8-20-19(13-25)21(24-23-20)17-6-3-7-18(22)11-17/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: LQEOVCQWDQXINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.326105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9299123
• LogD (pH = 7.4): 3.2714663
• Log P: 3.407913
• 摩尔折射率: 101.5816 cm^3
• 极化性: 39.146183 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4