5-[4-(morpholin-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 646094
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(N2CCOCC2)cc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C18H20N4O4/c23-17(12-1-3-13(4-2-12)21-7-9-26-10-8-21)22-6-5-15-14(11-22)16(18(24)25)20-19-15/h1-4H,5-11H2,(H,19,20)(H,24,25)
• InChIKey: AKEIQYLNTSZCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(morpholin-4-yl)benzoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(4-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1362407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3739293
• LogD (pH = 7.4): -2.4921033
• Log P: 0.9640601
• 摩尔折射率: 96.9146 cm^3
• 极化性: 35.24577 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.55
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3