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

• ChemBase编号: 487861
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2)F
• InChI: InChI=1S/C13H14FN3O/c1-18-12-3-2-8(14)6-9(12)13-16-10-4-5-15-7-11(10)17-13/h2-3,6,15H,4-5,7H2,1H3,(H,16,17)
• InChIKey: HHNXVLYTYHXJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.818029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3178071
• LogD (pH = 7.4): 0.41132054
• Log P: 1.2355856
• 摩尔折射率: 76.8173 cm^3
• 极化性: 25.827658 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -0.95
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2