3-{5-[(2,5-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase编号: 713976
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-17-6-7-19(27-2)15(11-17)12-24-9-8-18-20(23-13-22-18)21(24)14-4-3-5-16(25)10-14/h3-7,10-11,13,21,25H,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: KTMVNHZWUOXYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-[5-(2,5-dimethoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.385583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.815183
• LogD (pH = 7.4): 2.5967896
• Log P: 2.6508272
• 摩尔折射率: 104.2086 cm^3
• 极化性: 40.042503 Å^3
• 极化表面积: 70.61 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.63
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 5