2-(3-methoxyphenyl)-5-(3,3,4,4-tetrafluorobutyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 818373
• 分子式: C17H19F4N3O
• 平均质量: 357.3458728
• 单一同位素质量: 357.14642512
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCC(C(F)F)(F)F
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C17H19F4N3O/c1-25-12-4-2-3-11(9-12)15-22-13-5-7-24(10-14(13)23-15)8-6-17(20,21)16(18)19/h2-4,9,16H,5-8,10H2,1H3,(H,22,23)
• InChIKey: YSAFPVZXLQUDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-(3,3,4,4-tetrafluorobutyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-(3,3,4,4-tetrafluorobutyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-methoxyphenyl)-5-(3,3,4,4-tetrafluorobutyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.629882
• LogD (pH = 7.4): 2.4206266
• Log P: 2.9132133
• 摩尔折射率: 95.5758 cm^3
• 极化性: 32.508274 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.43
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6