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

• ChemBase编号: 325490
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(c2c(cc(cc2C)C)C)cc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C21H23N3/c1-13-10-14(2)19(15(3)11-13)16-4-6-17(7-5-16)20-21-18(8-9-22-20)23-12-24-21/h4-7,10-12,20,22H,8-9H2,1-3H3,(H,23,24)
• InChIKey: ZZXJDAPEEJZHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1220982
• LogD (pH = 7.4): 3.8825898
• Log P: 4.3745675
• 摩尔折射率: 99.4127 cm^3
• 极化性: 39.32138 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.46
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2