5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 600608
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOCC)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O4/c1-2-27-10-8-17(24)22-9-7-16-15(12-22)18(19(25)26)21-23(16)11-13-3-5-14(20)6-4-13/h3-6H,2,7-12H2,1H3,(H,25,26)
• InChIKey: NUDGLJABPRKLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-ethoxypropanoyl)-1-(4-fluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1316798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7107747
• LogD (pH = 7.4): -1.8258924
• Log P: 1.6308926
• 摩尔折射率: 108.6874 cm^3
• 极化性: 36.50113 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7