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

• ChemBase编号: 731555
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)C1CCCO1)C(=O)O)C
• InChI: InChI=1S/C16H24N4O4/c1-18(2)7-8-20-12-5-6-19(15(21)13-4-3-9-24-13)10-11(12)14(17-20)16(22)23/h13H,3-10H2,1-2H3,(H,22,23)
• InChIKey: KBWNSFVHNKYGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0912223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.92554
• LogD (pH = 7.4): -2.943003
• Log P: -2.9251153
• 摩尔折射率: 99.7158 cm^3
• 极化性: 33.55009 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.05
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5