2-(4-methoxyphenyl)-5-(2-propoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 432075
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O2/c1-3-11-23-12-10-21-9-8-16-17(13-21)20-18(19-16)14-4-6-15(22-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,19,20)
• InChIKey: FWGMPYTXQRPRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-(2-propoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-(2-propoxyethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-methoxyphenyl)-5-(2-propoxyethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7552336
• LogD (pH = 7.4): 2.1428359
• Log P: 2.3082864
• 摩尔折射率: 102.2117 cm^3
• 极化性: 36.065815 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.85
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7