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

• ChemBase编号: 646623
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12C(c3cc(c(cc3)OC)COCC)NCCc2[nH]cn1
• Canonical SMILES: CCOCc1cc(ccc1OC)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O2/c1-3-21-9-12-8-11(4-5-14(12)20-2)15-16-13(6-7-17-15)18-10-19-16/h4-5,8,10,15,17H,3,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: VVBINYMTJIYAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42867285
• LogD (pH = 7.4): 0.946487
• Log P: 1.2371275
• 摩尔折射率: 82.1729 cm^3
• 极化性: 31.699085 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.12
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5