5-(dimethyl-1,3-oxazole-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 406654
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(oc1C)C)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1nc(oc1C)C)C(=O)O)C
• InChI: InChI=1S/C17H22N4O4/c1-9(2)7-21-13-5-6-20(8-12(13)15(19-21)17(23)24)16(22)14-10(3)25-11(4)18-14/h9H,5-8H2,1-4H3,(H,23,24)
• InChIKey: RXBALEWANLYIPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1318004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2483811
• LogD (pH = 7.4): -2.3638515
• Log P: 1.0928638
• 摩尔折射率: 102.2995 cm^3
• 极化性: 33.629185 Å^3
• 极化表面积: 101.46 Å^2