4-(4-fluoro-3-methoxyphenyl)-5-(3-methylbutyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 658219
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c12C(c3cc(c(cc3)F)OC)N(CCc1[nH]cn2)CCC(C)C
• Canonical SMILES: COc1cc(ccc1F)C1N(CCC(C)C)CCc2c1nc[nH]2
• InChI: InChI=1S/C18H24FN3O/c1-12(2)6-8-22-9-7-15-17(21-11-20-15)18(22)13-4-5-14(19)16(10-13)23-3/h4-5,10-12,18H,6-9H2,1-3H3,(H,20,21)
• InChIKey: FBIROYXMJZAAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.93916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6301435
• LogD (pH = 7.4): 2.9957392
• Log P: 3.1412108
• 摩尔折射率: 89.7905 cm^3
• 极化性: 34.350174 Å^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.98