5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 735885
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)7-9-22-16-5-3-4-15(10-16)11-21-8-6-17-18(12-21)20-13-19-17/h3-5,10,13-14H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: ZFTPYYYFXNOHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[3-(3-methylbutoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8278927
• LogD (pH = 7.4): 2.4631164
• Log P: 2.7865527
• 摩尔折射率: 89.8288 cm^3
• 极化性: 34.709297 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.92
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6