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

• ChemBase编号: 446431
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: c1(nc2c([nH]1)CCN(C2)C(CC(OC)(C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COC(CC(N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C)(C)C
• InChI: InChI=1S/C19H25F2N3O/c1-12(10-19(2,3)25-4)24-8-7-16-17(11-24)23-18(22-16)14-6-5-13(20)9-15(14)21/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,22,23)
• InChIKey: YQMVUIDSIGHONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(4-methoxy-4-methylpentan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(4-methoxy-4-methylpentan-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-(3-methoxy-1,3-dimethylbutyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7677477
• LogD (pH = 7.4): 2.5300038
• Log P: 3.0457177
• 摩尔折射率: 105.2499 cm^3
• 极化性: 36.555965 Å^3
• 极化表面积: 41.15 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: 2.89
• LOG S: -3.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5