lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 184023
• 分子式: C7H8LiN3O2
• 平均质量: 173.09832
• 单一同位素质量: 173.07765606
• SMILES: c12c(nc[nH]2)CN[C@H](C1)C(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)[C@H]1Cc2c(CN1)nc[nH]2.[Li+]
• InChI: InChI=1S/C7H9N3O2.Li/c11-7(12)5-1-4-6(2-8-5)10-3-9-4;/h3,5,8H,1-2H2,(H,9,10)(H,11,12);/q;+1/p-1/t5-;/m1./s1
• InChIKey: DIKYVPFBNJUECI-NUBCRITNSA-M

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

登记号

• PubChem SID: 164239933
• PubChem CID: 23704762

理论计算性质

• Acid pKa: 1.3068843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6161263
• LogD (pH = 7.4): -3.5733714
• Log P: -3.5328343
• 摩尔折射率: 51.7031 cm^3
• 极化性: 15.772279 Å^3
• 极化表面积: 80.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Li+
• 分类: Rare Derivatives of Natural Compounds