5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 572597
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc(no1)O)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1onc(c1)O)C(=O)O)C
• InChI: InChI=1S/C17H22N4O5/c1-10(2)8-21-13-5-6-20(9-12(13)16(18-21)17(24)25)15(23)4-3-11-7-14(22)19-26-11/h7,10H,3-6,8-9H2,1-2H3,(H,19,22)(H,24,25)
• InChIKey: FARCVMIGPATKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1797482
• LogD (pH = 7.4): -3.5057478
• Log P: 1.2867613
• 摩尔折射率: 104.792 cm^3
• 极化性: 34.63331 Å^3
• 极化表面积: 121.69 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: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 6