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

• ChemBase编号: 732390
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)C1COCC1
• InChI: InChI=1S/C18H20N4O4/c23-17(12-5-8-26-11-12)21-7-4-15-14(10-21)16(18(24)25)20-22(15)9-13-3-1-2-6-19-13/h1-3,6,12H,4-5,7-11H2,(H,24,25)
• InChIKey: XDNNTVNTTLPWLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0839655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1130373
• LogD (pH = 7.4): -3.3475974
• Log P: -1.3353524
• 摩尔折射率: 103.8862 cm^3
• 极化性: 35.190605 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -0.9
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4