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

• ChemBase编号: 836664
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12C(c3c(cc(cc3)C)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc(C)ccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3O/c1-9-3-4-10(12(7-9)18-2)13-14-11(5-6-15-13)16-8-17-14/h3-4,7-8,13,15H,5-6H2,1-2H3,(H,16,17)
• InChIKey: RVWMULJOSBHFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15381037
• LogD (pH = 7.4): 1.3530818
• Log P: 1.5179642
• 摩尔折射率: 70.8984 cm^3
• 极化性: 27.254036 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -0.97
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2