N-[3-(cyclohexyloxy)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 496459
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12C(C(=O)NCCCOC3CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCOC1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c21-16(15-14-13(7-9-17-15)19-11-20-14)18-8-4-10-22-12-5-2-1-3-6-12/h11-12,15,17H,1-10H2,(H,18,21)(H,19,20)
• InChIKey: MYULKUXEYQSEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.790362
• LogD (pH = 7.4): 0.3490995
• Log P: 0.44909093
• 摩尔折射率: 84.6582 cm^3
• 极化性: 32.981777 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.69
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6