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

• ChemBase编号: 425859
• 分子式: C16H19F2N3S
• 平均质量: 323.4039664
• 单一同位素质量: 323.12677506
• SMILES: c12C(N(Cc3cc(c(cc3)F)F)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N3S/c1-22-7-5-15-16-14(19-10-20-16)4-6-21(15)9-11-2-3-12(17)13(18)8-11/h2-3,8,10,15H,4-7,9H2,1H3,(H,19,20)
• InChIKey: BCMGQYNFBIGLAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3520373
• LogD (pH = 7.4): 2.695145
• Log P: 2.8389022
• 摩尔折射率: 86.9588 cm^3
• 极化性: 32.73764 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5