4-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 750400
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(c2c(OC(C)C)cccc2F)cc1
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(cc1)C1NCCc2c1[nH]cn2)F)C
• InChI: InChI=1S/C21H22FN3O/c1-13(2)26-18-5-3-4-16(22)19(18)14-6-8-15(9-7-14)20-21-17(10-11-23-20)24-12-25-21/h3-9,12-13,20,23H,10-11H2,1-2H3,(H,24,25)
• InChIKey: JYBSYELOQIXTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[4-(2-fluoro-6-isopropoxyphenyl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2'-fluoro-6'-isopropoxybiphenyl-4-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.559978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3983717
• LogD (pH = 7.4): 3.1423337
• Log P: 3.592717
• 摩尔折射率: 100.1361 cm^3
• 极化性: 39.78341 Å^3
• 极化表面积: 49.94 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: 3.18
• LOG S: -3.47
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4