4-(2,3-dimethoxyphenyl)-5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 832819
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12C(N(Cc3cocc3)CCc1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1nc[nH]2)Cc1cocc1
• InChI: InChI=1S/C19H21N3O3/c1-23-16-5-3-4-14(19(16)24-2)18-17-15(20-12-21-17)6-8-22(18)10-13-7-9-25-11-13/h3-5,7,9,11-12,18H,6,8,10H2,1-2H3,(H,20,21)
• InChIKey: ZUEZKWUANRFNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethoxyphenyl)-5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2,3-dimethoxyphenyl)-5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2,3-dimethoxyphenyl)-5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.257867
• LogD (pH = 7.4): 2.0450926
• Log P: 2.094638
• 摩尔折射率: 94.7411 cm^3
• 极化性: 36.309685 Å^3
• 极化表面积: 63.52 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: 1
• Log P: 1.34
• LOG S: -2.82
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 5