2-{[3-(2,3-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-ethyl-1H-imidazole

• ChemBase编号: 466796
• 分子式: C18H19F2N5
• 平均质量: 343.3737664
• 单一同位素质量: 343.16085207
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)CC)c1c(c(F)ccc1)F
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1)c(n[nH]2)c1cccc(c1F)F
• InChI: InChI=1S/C18H19F2N5/c1-2-25-9-7-21-16(25)11-24-8-6-15-13(10-24)18(23-22-15)12-4-3-5-14(19)17(12)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,22,23)
• InChIKey: WTSQLXDALFRWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,3-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC传统名: 2-{[3-(2,3-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-ethylimidazole
• 别名: 3-(2,3-difluorophenyl)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.130532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2169751
• LogD (pH = 7.4): 2.4341278
• Log P: 2.528148
• 摩尔折射率: 93.3223 cm^3
• 极化性: 35.49639 Å^3
• 极化表面积: 49.74 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: 2.65
• LOG S: -2.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4