4-(diphenylmethyl)-4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 655771
• 分子式: C20H21N3
• 平均质量: 303.40084
• 单一同位素质量: 303.17354769
• SMILES: C1(c2nc[nH]c2CCN1)(C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3/c1-20(19-17(12-13-23-20)21-14-22-19)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,18,23H,12-13H2,1H3,(H,21,22)
• InChIKey: NEKRMRIRZFNVPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.75222546
• LogD (pH = 7.4): 2.2986236
• Log P: 3.382418
• 摩尔折射率: 93.4289 cm^3
• 极化性: 36.225773 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.04
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3