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

• ChemBase编号: 638638
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc[nH]c1)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)c1n[nH]c2c1CN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H15F2N5O2/c18-17(19)25-14-3-1-2-11(16(14)26-17)15-12-8-24(5-4-13(12)22-23-15)7-10-6-20-9-21-10/h1-3,6,9H,4-5,7-8H2,(H,20,21)(H,22,23)
• InChIKey: HQCQPGVIOQRYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.880822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98462886
• LogD (pH = 7.4): 2.4842832
• Log P: 2.6865432
• 摩尔折射率: 87.2318 cm^3
• 极化性: 34.514362 Å^3
• 极化表面积: 79.06 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -3.7
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 3