[2-ethoxy-5-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]methanol

• ChemBase编号: 707489
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12C(N(Cc3cc(c(cc3)OCC)CO)CCc1[nH]cn2)CC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCc2c(C1CC)nc[nH]2
• InChI: InChI=1S/C18H25N3O2/c1-3-16-18-15(19-12-20-18)7-8-21(16)10-13-5-6-17(23-4-2)14(9-13)11-22/h5-6,9,12,16,22H,3-4,7-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: FCBMRKCHHAHDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({4-ethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]methanol
• 别名: {2-ethoxy-5-[(4-ethyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 12.991331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24340494
• LogD (pH = 7.4): 1.6770747
• Log P: 1.8563793
• 摩尔折射率: 91.989 cm^3
• 极化性: 35.311447 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6