5-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 442562
• 分子式: C16H13N5O4
• 平均质量: 339.30552
• 单一同位素质量: 339.09675392
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n[nH]c(=O)c3c2cccc3)C1)C(=O)O
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCc2c(C1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C16H13N5O4/c22-14-9-4-2-1-3-8(9)12(18-20-14)15(23)21-6-5-11-10(7-21)13(16(24)25)19-17-11/h1-4H,5-7H2,(H,17,19)(H,20,22)(H,24,25)
• InChIKey: KVBCFDWFSGHOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(4-oxo-3H-phthalazine-1-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(4-oxo-3,4-dihydrophthalazin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -3.2179976
• Log P: 0.23831627
• 摩尔折射率: 87.8885 cm^3
• 极化性: 31.720419 Å^3
• 极化表面积: 127.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.1359508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0996757

Provided by Chembridge

• Log P: -0.66
• LOG S: -2.42
• 极化表面积: 132.04 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 3