2-(3-fluorophenyl)-5-(2-propoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 731534
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O/c1-2-9-22-10-8-21-7-6-15-16(12-21)20-17(19-15)13-4-3-5-14(18)11-13/h3-5,11H,2,6-10,12H2,1H3,(H,19,20)
• InChIKey: OPAQPMSBYBGMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-(2-propoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-(2-propoxyethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-fluorophenyl)-5-(2-propoxyethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.086998
• LogD (pH = 7.4): 2.4546347
• Log P: 2.6086597
• 摩尔折射率: 95.9649 cm^3
• 极化性: 33.19626 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.83
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6