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

• ChemBase编号: 816358
• 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)C1OCCC1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)C1CCCO1
• InChI: InChI=1S/C18H20N4O4/c23-17(15-5-3-9-26-15)21-8-6-14-13(11-21)16(18(24)25)20-22(14)10-12-4-1-2-7-19-12/h1-2,4,7,15H,3,5-6,8-11H2,(H,24,25)
• InChIKey: XANJGPSMIPUYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(pyridin-2-ylmethyl)-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: 3.083954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8017504
• LogD (pH = 7.4): -3.03631
• Log P: -1.0240641
• 摩尔折射率: 103.6302 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: -1.11
• LOG S: -0.86
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4