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

• ChemBase编号: 699542
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12nc[nH]c1CCNC2COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCC1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3O/c1-2-4-11(5-3-1)8-18-9-13-14-12(6-7-15-13)16-10-17-14/h1-5,10,13,15H,6-9H2,(H,16,17)
• InChIKey: JGCQUSSTNFHACI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.976634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6675836
• LogD (pH = 7.4): 0.7513937
• Log P: 1.1152385
• 摩尔折射率: 70.4375 cm^3
• 极化性: 27.348543 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -0.92
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4