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

• ChemBase编号: 723247
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12nc[nH]c2CCNC1c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O/c1-2-3-10-20-13-6-4-12(5-7-13)15-16-14(8-9-17-15)18-11-19-16/h4-7,11,15,17H,2-3,8-10H2,1H3,(H,18,19)
• InChIKey: IFFDVEPUVRUQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6148461
• LogD (pH = 7.4): 2.0127518
• Log P: 2.3284419
• 摩尔折射率: 79.7308 cm^3
• 极化性: 31.018572 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: 2.26
• LOG S: -2.1
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5