4-(3-ethoxy-4-methoxyphenyl)-5-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 323860
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12C(c3cc(c(cc3)OC)OCC)N(CCc1[nH]cn2)CCC
• Canonical SMILES: CCCN1CCc2c(C1c1ccc(c(c1)OCC)OC)nc[nH]2
• InChI: InChI=1S/C18H25N3O2/c1-4-9-21-10-8-14-17(20-12-19-14)18(21)13-6-7-15(22-3)16(11-13)23-5-2/h6-7,11-12,18H,4-5,8-10H2,1-3H3,(H,19,20)
• InChIKey: LODKMWSJHBQLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethoxy-4-methoxyphenyl)-5-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(3-ethoxy-4-methoxyphenyl)-5-propyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-ethoxy-4-methoxyphenyl)-5-propyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88046515
• LogD (pH = 7.4): 2.2986178
• Log P: 2.4660578
• 摩尔折射率: 91.6363 cm^3
• 极化性: 35.373837 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.52
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6