5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 660734
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c12C(N(C/C=C(/CCC=C(C)C)\C)CCc1[nH]cn2)C(=O)O
• Canonical SMILES: C/C(=C\CN1CCc2c(C1C(=O)O)nc[nH]2)/CCC=C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)5-4-6-13(3)7-9-20-10-8-14-15(19-11-18-14)16(20)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,18,19)(H,21,22)/b13-7+
• InChIKey: JZEWLDIREWINLK-NTUHNPAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2112371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21008214
• LogD (pH = 7.4): 0.24398749
• Log P: 0.33848536
• 摩尔折射率: 89.2317 cm^3
• 极化性: 33.66598 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.56
• LOG S: -5.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6