5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxyphenol

• ChemBase编号: 509720
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12C(N(Cc3cc(c(cc3)OC)O)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-26-20-8-7-16(12-19(20)25)13-24-10-9-17-21(23-14-22-17)18(24)11-15-5-3-2-4-6-15/h2-8,12,14,18,25H,9-11,13H2,1H3,(H,22,23)
• InChIKey: HCQROJVTEWGYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxyphenol
• 别名: 5-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.852501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.725483
• LogD (pH = 7.4): 2.91227
• Log P: 3.0971599
• 摩尔折射率: 102.5004 cm^3
• 极化性: 39.300907 Å^3
• 极化表面积: 61.38 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: 2.53
• LOG S: -3.91
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5