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

• ChemBase编号: 476175
• 分子式: C20H17F2N5
• 平均质量: 365.3792864
• 单一同位素质量: 365.14520201
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cc(c(cc2)F)F)nc2c([nH]1)cccc2
• Canonical SMILES: Fc1ccc(cc1F)CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H17F2N5/c21-13-6-5-12(9-14(13)22)10-27-8-7-17-18(24-11-23-17)19(27)20-25-15-3-1-2-4-16(15)26-20/h1-6,9,11,19H,7-8,10H2,(H,23,24)(H,25,26)
• InChIKey: OQEWLEFAJHAIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,4-difluorophenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[(3,4-difluorophenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-(1H-benzimidazol-2-yl)-5-(3,4-difluorobenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.240539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.400048
• LogD (pH = 7.4): 3.1779406
• Log P: 3.2189422
• 摩尔折射率: 98.1218 cm^3
• 极化性: 38.026844 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.8
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3