1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 464031
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(CC(C)C)O)C2
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)O)C
• InChI: InChI=1S/C18H22FN3O2/c1-11(2)8-16(23)18(24)22-7-6-14-15(10-22)21-17(20-14)12-4-3-5-13(19)9-12/h3-5,9,11,16,23H,6-8,10H2,1-2H3,(H,20,21)
• InChIKey: LWXQPXRGAABJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 11.645327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7976809
• LogD (pH = 7.4): 2.0053306
• Log P: 2.0088255
• 摩尔折射率: 99.7897 cm^3
• 极化性: 34.743404 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4