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

• ChemBase编号: 671834
• 分子式: C14H15ClN4O4
• 平均质量: 338.7463
• 单一同位素质量: 338.07818266
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc(no1)Cl)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H15ClN4O4/c1-18-10-4-5-19(7-9(10)13(16-18)14(21)22)12(20)3-2-8-6-11(15)17-23-8/h6H,2-5,7H2,1H3,(H,21,22)
• InChIKey: MIQNNPPDUQYQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7650832
• LogD (pH = 7.4): -2.8808656
• Log P: 0.5757878
• 摩尔折射率: 94.6195 cm^3
• 极化性: 30.541561 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.74
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4