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

• ChemBase编号: 609960
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12C(c3cc(ccc3OC)C(C)C)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1C1NCCc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C16H21N3O/c1-10(2)11-4-5-14(20-3)12(8-11)15-16-13(6-7-17-15)18-9-19-16/h4-5,8-10,15,17H,6-7H2,1-3H3,(H,18,19)
• InChIKey: DATRQLKIKYPVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9095073
• LogD (pH = 7.4): 2.0924385
• Log P: 2.249552
• 摩尔折射率: 80.048 cm^3
• 极化性: 30.938519 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: 1.7
• LOG S: -1.62
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3