6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 280069
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c12c(C(CC(N2)C2CC2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)C1CC(Nc2c1c(C)nn2C)C1CC1
• InChI: InChI=1S/C12H17N3O2/c1-6-10-8(12(16)17)5-9(7-3-4-7)13-11(10)15(2)14-6/h7-9,13H,3-5H2,1-2H3,(H,16,17)
• InChIKey: UMHMRUIOEBXUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-cyclopropyl-1,3-dimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 6-cyclopropyl-1,3-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD09040630
• PubChem SID: 180665600
• PubChem CID: 16228695

理论计算性质

• Acid pKa: 3.7647989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77302396
• LogD (pH = 7.4): -2.44544
• Log P: 0.03492799
• 摩尔折射率: 74.7627 cm^3
• 极化性: 23.782183 Å^3
• 极化表面积: 67.15 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): 0.592

产品相关信息

• 纯度: 95%