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

• ChemBase编号: 395364
• 分子式: C20H23F2N5
• 平均质量: 371.4269264
• 单一同位素质量: 371.1921522
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)CC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H23F2N5/c1-13(2)9-27-12-23-8-15(27)10-26-6-5-19-16(11-26)20(25-24-19)14-3-4-17(21)18(22)7-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,24,25)
• InChIKey: QUVDJWFJIIWNLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2974402
• LogD (pH = 7.4): 3.0466418
• Log P: 3.2624779
• 摩尔折射率: 102.8684 cm^3
• 极化性: 39.161118 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5