3-{3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}pyridine

• ChemBase编号: 586122
• 分子式: C20H21FN4
• 平均质量: 336.4059432
• 单一同位素质量: 336.17502491
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCCc1cnccc1
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)CCCc1cccnc1
• InChI: InChI=1S/C20H21FN4/c21-17-7-1-6-16(12-17)20-23-18-8-11-25(14-19(18)24-20)10-3-5-15-4-2-9-22-13-15/h1-2,4,6-7,9,12-13H,3,5,8,10-11,14H2,(H,23,24)
• InChIKey: IQUIFMAZWVBSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}pyridine
• 别名: 2-(3-fluorophenyl)-5-(3-pyridin-3-ylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25527078
• LogD (pH = 7.4): 2.3448246
• Log P: 3.0163352
• 摩尔折射率: 107.4605 cm^3
• 极化性: 37.44263 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5