5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 508644
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCn1nc(cc1C)C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H23N5O3/c1-11-9-12(2)22(18-11)7-4-5-15(23)21-8-6-14-13(10-21)16(17(24)25)19-20(14)3/h9H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: KXDRDBHDWVSXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-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: 2.9267578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0407927
• LogD (pH = 7.4): -3.1536195
• Log P: -0.447311
• 摩尔折射率: 115.5549 cm^3
• 极化性: 34.606323 Å^3
• 极化表面积: 93.25 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: 0.44
• LOG S: -2.09
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5