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

• ChemBase编号: 824577
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(nc2c([nH]1)CCN(C2)CCOCCC)c1c(cc(cc1)F)F
• Canonical SMILES: CCCOCCN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C17H21F2N3O/c1-2-8-23-9-7-22-6-5-15-16(11-22)21-17(20-15)13-4-3-12(18)10-14(13)19/h3-4,10H,2,5-9,11H2,1H3,(H,20,21)
• InChIKey: UMFHQTSUELENBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3168174
• LogD (pH = 7.4): 2.624568
• Log P: 2.7513616
• 摩尔折射率: 96.1813 cm^3
• 极化性: 32.886074 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6