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

• ChemBase编号: 342537
• 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)C(OC)CC)C)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2C)C(=O)O)OC
• InChI: InChI=1S/C13H19N3O4/c1-4-10(20-3)12(17)16-6-5-9-8(7-16)11(13(18)19)14-15(9)2/h10H,4-7H2,1-3H3,(H,18,19)
• InChIKey: RQDGBNUSXNXZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxybutanoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methoxybutanoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2-methoxybutanoyl)-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: 3.1326244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0796905
• LogD (pH = 7.4): -3.19547
• Log P: 0.26118347
• 摩尔折射率: 83.4283 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4