5-(3-ethoxypropanoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 564224
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOCC)C)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-3-20-7-5-11(17)16-6-4-10-9(8-16)12(13(18)19)14-15(10)2/h3-8H2,1-2H3,(H,18,19)
• InChIKey: UOVXZJNCIDXBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethoxypropanoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-ethoxypropanoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-ethoxypropanoyl)-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: 3.1326323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5771554
• LogD (pH = 7.4): -3.692936
• Log P: -0.23628248
• 摩尔折射率: 83.8584 cm^3
• 极化性: 27.253242 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5