4-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyphenol

• ChemBase编号: 777384
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12C(N(Cc3nc4c([nH]3)cccc4)CCc1[nH]cn2)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1N(CCc2c1nc[nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-28-18-10-13(6-7-17(18)27)21-20-16(22-12-23-20)8-9-26(21)11-19-24-14-4-2-3-5-15(14)25-19/h2-7,10,12,21,27H,8-9,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: UJKGTZRMBUNMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyphenol
• IUPAC传统名: 4-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyphenol
• 别名: 4-[5-(1H-benzimidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.906462
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2681358
• LogD (pH = 7.4): 2.1197329
• Log P: 2.1679232
• 摩尔折射率: 105.9829 cm^3
• 极化性: 41.84869 Å^3
• 极化表面积: 90.06 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: 5
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4