4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 502222
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12C(c3cc(c(cc3)OCC=C(C)C)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H23N3O2/c1-12(2)7-9-23-15-5-4-13(10-16(15)22-3)17-18-14(6-8-19-17)20-11-21-18/h4-5,7,10-11,17,19H,6,8-9H2,1-3H3,(H,20,21)
• InChIKey: NZKQFVJXCHGJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6118882
• LogD (pH = 7.4): 1.9513254
• Log P: 2.2081177
• 摩尔折射率: 91.4386 cm^3
• 极化性: 35.13319 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.28
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5