3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride

• ChemBase编号: 245459
• 分子式: C9H10ClF3N2O2
• 平均质量: 270.6361096
• 单一同位素质量: 270.03828991
• SMILES: c1(n2c(cn1)CC(C(=O)O)CC2)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)C1CCn2c(C1)cnc2C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)8-13-4-6-3-5(7(15)16)1-2-14(6)8;/h4-5H,1-3H2,(H,15,16);1H
• InChIKey: WXXIJSQPSWKGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride
• IUPAC传统名: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride
• 别名: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride

登记号

• MDL号: MFCD23144070
• PubChem SID: 164301369
• PubChem CID: 71757719

理论计算性质

• Acid pKa: 4.0154095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48974362
• LogD (pH = 7.4): -2.0274744
• Log P: 0.67195445
• 摩尔折射率: 48.1434 cm^3
• 极化性: 17.627934 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.445

产品相关信息

• 纯度: 95%