4-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 689132
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12C(c3cc(c(cc3C)OC)C(C)C)NCCc2[nH]cn1
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H23N3O/c1-10(2)12-8-13(11(3)7-15(12)21-4)16-17-14(5-6-18-16)19-9-20-17/h7-10,16,18H,5-6H2,1-4H3,(H,19,20)
• InChIKey: PVLKGACZABEWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(5-isopropyl-4-methoxy-2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(5-isopropyl-4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9698332
• LogD (pH = 7.4): 2.4031603
• Log P: 2.7629733
• 摩尔折射率: 85.0892 cm^3
• 极化性: 32.705433 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 2.15
• LOG S: -2.11
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3