1-(2-hydroxyethyl)-5-(2-methoxy-4-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 827797
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)C)OC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1OC)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-11-3-4-12(15(9-11)26-2)17(23)20-6-5-14-13(10-20)16(18(24)25)19-21(14)7-8-22/h3-4,9,22H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: NIHZHKBKHQFNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(2-methoxy-4-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(2-methoxy-4-methylbenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-(2-methoxy-4-methylbenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4775459
• LogD (pH = 7.4): -2.5928977
• Log P: 0.86384094
• 摩尔折射率: 106.4242 cm^3
• 极化性: 35.301025 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5