5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 450252
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1nc(c[nH]1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C15H21N5O2/c1-2-3-4-14-16-6-10(19-14)7-20-8-12-11(17-9-18-12)5-13(20)15(21)22/h6,9,13H,2-5,7-8H2,1H3,(H,16,19)(H,17,18)(H,21,22)
• InChIKey: MGTLNIRPJXTXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.98180383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5116993
• LogD (pH = 7.4): -1.6328549
• Log P: -1.2765527
• 摩尔折射率: 81.4755 cm^3
• 极化性: 31.380966 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -4.51
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6