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

• ChemBase编号: 539990
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: C1(N(Cc2n(ccn2)CCC)CCc2c1nc[nH]2)c1c(F)cccc1F
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1c(F)cccc1F)nc[nH]2
• InChI: InChI=1S/C19H21F2N5/c1-2-8-25-10-7-22-16(25)11-26-9-6-15-18(24-12-23-15)19(26)17-13(20)4-3-5-14(17)21/h3-5,7,10,12,19H,2,6,8-9,11H2,1H3,(H,23,24)
• InChIKey: WXMYANLJWJDMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[4-(2,6-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 4-(2,6-difluorophenyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.936383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.321034
• LogD (pH = 7.4): 2.552092
• Log P: 2.6128418
• 摩尔折射率: 96.1852 cm^3
• 极化性: 36.01513 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.74
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5