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

• ChemBase编号: 411653
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1[nH]c2c(n1)CNCC2)F)C
• InChI: InChI=1S/C15H18FN3O/c1-9(2)20-13-5-3-4-10(16)14(13)15-18-11-6-7-17-8-12(11)19-15/h3-5,9,17H,6-8H2,1-2H3,(H,18,19)
• InChIKey: QDUJPHZEIWYKJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.406068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5339482
• LogD (pH = 7.4): 1.1973634
• Log P: 2.0089686
• 摩尔折射率: 85.9847 cm^3
• 极化性: 29.509125 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.36
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3