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

• ChemBase编号: 845101
• 分子式: C19H16F3N3
• 平均质量: 343.3456496
• 单一同位素质量: 343.12963219
• SMILES: c12C(N(Cc3cc(c(cc3)F)F)CCc1[nH]cn2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F3N3/c20-14-3-1-2-13(9-14)19-18-17(23-11-24-18)6-7-25(19)10-12-4-5-15(21)16(22)8-12/h1-5,8-9,11,19H,6-7,10H2,(H,23,24)
• InChIKey: MBYJGSURPDGSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7748613
• LogD (pH = 7.4): 3.6399393
• Log P: 3.697841
• 摩尔折射率: 89.9505 cm^3
• 极化性: 33.42976 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3