4-[2-(3-methylbutoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 732527
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12C(c3c(OCCC(C)C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: CC(CCOc1ccccc1C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)8-10-21-15-6-4-3-5-13(15)16-17-14(7-9-18-16)19-11-20-17/h3-6,11-12,16,18H,7-10H2,1-2H3,(H,19,20)
• InChIKey: NNHDGXBUMGXDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methylbutoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(3-methylbutoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(3-methylbutoxy)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2822739
• LogD (pH = 7.4): 2.4605012
• Log P: 2.6154609
• 摩尔折射率: 84.2794 cm^3
• 极化性: 32.863 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.54
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5