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

• ChemBase编号: 824943
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCOCC1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-18(13-5-9-27-10-6-13)22-8-4-16-15(12-22)17(19(25)26)21-23(16)11-14-3-1-2-7-20-14/h1-3,7,13H,4-6,8-12H2,(H,25,26)
• InChIKey: BDLIKCXWWNGYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0840302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8243765
• LogD (pH = 7.4): -3.058936
• Log P: -1.0466993
• 摩尔折射率: 108.6412 cm^3
• 极化性: 37.020077 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: -0.68
• LOG S: -1.33
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4