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

• ChemBase编号: 842680
• 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)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN5/c1-2-8-25-10-7-21-18(25)13-24-9-6-16-17(12-24)23-19(22-16)14-4-3-5-15(20)11-14/h3-5,7,10-11H,2,6,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: LISWTQKEUKXXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2493176
• LogD (pH = 7.4): 2.49125
• Log P: 2.5584807
• 摩尔折射率: 106.7125 cm^3
• 极化性: 36.98841 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: 2.99
• LOG S: -3.22
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5