5-cyclobutanecarbonyl-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 839370
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCC1)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)C1CCC1)C(=O)O)C
• InChI: InChI=1S/C16H24N4O3/c1-18(2)8-9-20-13-6-7-19(15(21)11-4-3-5-11)10-12(13)14(17-20)16(22)23/h11H,3-10H2,1-2H3,(H,22,23)
• InChIKey: VZSBUDNTAWCMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-cyclobutanecarbonyl-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(cyclobutylcarbonyl)-1-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0912685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1448073
• LogD (pH = 7.4): -2.16227
• Log P: -2.144383
• 摩尔折射率: 97.9763 cm^3
• 极化性: 32.817924 Å^3
• 极化表面积: 78.67 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: 0.13
• LOG S: -2.96
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5