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

• ChemBase编号: 482010
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1(C2c3c([nH]cn3)CCN2CC(C)(C)C)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C1N(CCc2c1nc[nH]2)CC(C)(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-18(2,3)9-23-8-7-12-16(22-10-21-12)17(23)11-5-6-13(24-4)15(20)14(11)19/h5-6,10,17H,7-9H2,1-4H3,(H,21,22)
• InChIKey: WLUXNGYAGNHTIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.453906
• LogD (pH = 7.4): 3.241853
• Log P: 3.2952986
• 摩尔折射率: 89.727 cm^3
• 极化性: 34.045242 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.96
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4