5-(4-chloro-2-hydroxybenzoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 535685
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)Cl)O)C2)CC1CC1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H18ClN3O4/c19-11-3-4-12(15(23)7-11)17(24)21-6-5-14-13(9-21)16(18(25)26)20-22(14)8-10-1-2-10/h3-4,7,10,23H,1-2,5-6,8-9H2,(H,25,26)
• InChIKey: XVQONNJORRNQAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58297795
• LogD (pH = 7.4): -0.81025016
• Log P: 2.9292495
• 摩尔折射率: 107.3552 cm^3
• 极化性: 35.86362 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.85
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4