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

• ChemBase编号: 655924
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C15H19N3O2/c1-19-8-9-20-12-4-2-11(3-5-12)15-17-13-6-7-16-10-14(13)18-15/h2-5,16H,6-10H2,1H3,(H,17,18)
• InChIKey: ZTYJJINFFSOGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.327366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5188229
• LogD (pH = 7.4): 0.20540948
• Log P: 1.0459081
• 摩尔折射率: 87.6444 cm^3
• 极化性: 30.53556 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: 0.9
• LOG S: -0.95
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5