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

• ChemBase编号: 843631
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1n(c(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C18H20FN5/c1-12-20-9-15(23(12)2)10-24-7-6-16-17(11-24)22-18(21-16)13-4-3-5-14(19)8-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: FVPYJESFQSRLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.445209
• LogD (pH = 7.4): 1.4037836
• Log P: 1.6490498
• 摩尔折射率: 102.4311 cm^3
• 极化性: 35.069862 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.06
• LOG S: -1.47
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3