1-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-imidazole

• ChemBase编号: 749538
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(cnc1)C1CCCCC1)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: C1CCC(CC1)n1cncc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H23N5/c1-2-4-13(5-3-1)21-12-17-8-14(21)9-20-7-6-15-16(10-20)19-11-18-15/h8,11-13H,1-7,9-10H2,(H,18,19)
• InChIKey: PGETWXSYIIIHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-imidazole
• IUPAC传统名: 1-cyclohexyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}imidazole
• 别名: 5-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70521104
• LogD (pH = 7.4): 0.9707124
• Log P: 1.1577834
• 摩尔折射率: 83.6866 cm^3
• 极化性: 31.868893 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3