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

• ChemBase编号: 375340
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCCn1c(ncc1)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C19H22FN5/c1-14-21-7-11-25(14)9-3-8-24-10-6-17-18(13-24)23-19(22-17)15-4-2-5-16(20)12-15/h2,4-5,7,11-12H,3,6,8-10,13H2,1H3,(H,22,23)
• InChIKey: OLMQAWVNIIJUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5273968
• LogD (pH = 7.4): 1.0360776
• Log P: 1.8662562
• 摩尔折射率: 106.8954 cm^3
• 极化性: 36.913662 Å^3
• 极化表面积: 49.74 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: 2.16
• LOG S: -2.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5