4-(2,6-difluorophenyl)-5-[(3-ethenylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 718852
• 分子式: C21H19F2N3
• 平均质量: 351.3924664
• 单一同位素质量: 351.15470406
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(C=C)ccc1)c1c(F)cccc1F
• Canonical SMILES: C=Cc1cccc(c1)CN1CCc2c(C1c1c(F)cccc1F)nc[nH]2
• InChI: InChI=1S/C21H19F2N3/c1-2-14-5-3-6-15(11-14)12-26-10-9-18-20(25-13-24-18)21(26)19-16(22)7-4-8-17(19)23/h2-8,11,13,21H,1,9-10,12H2,(H,24,25)
• InChIKey: UGAUKVAWDOOYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-difluorophenyl)-5-[(3-ethenylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2,6-difluorophenyl)-5-[(3-ethenylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2,6-difluorophenyl)-5-(3-vinylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.936418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4059803
• LogD (pH = 7.4): 4.2379155
• Log P: 4.291841
• 摩尔折射率: 99.4204 cm^3
• 极化性: 37.220207 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.37
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4