4-[4-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 119773
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1NCCc2c1[nH]cn2)C
• InChI: InChI=1S/C15H19N3/c1-10(2)11-3-5-12(6-4-11)14-15-13(7-8-16-14)17-9-18-15/h3-6,9-10,14,16H,7-8H2,1-2H3,(H,17,18)
• InChIKey: LNMXQEAWYNFGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(4-isopropylphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(4-isopropylphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

登记号

• PubChem SID: 162108225
• PubChem CID: 3116741

理论计算性质

• Acid pKa: 13.559978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.11124515
• LogD (pH = 7.4): 1.8880564
• Log P: 2.432087
• 摩尔折射率: 73.3437 cm^3
• 极化性: 28.440718 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds