5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 522869
• 分子式: C19H20FN3O5
• 平均质量: 389.3776032
• 单一同位素质量: 389.13869898
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCOC1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1COCCO1)C(=O)O
• InChI: InChI=1S/C19H20FN3O5/c20-13-3-1-12(2-4-13)9-23-15-5-6-22(10-14(15)17(21-23)19(25)26)18(24)16-11-27-7-8-28-16/h1-4,16H,5-11H2,(H,25,26)
• InChIKey: NVQSTZZRQDCIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-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: 3.131672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3111408
• LogD (pH = 7.4): -2.4262576
• Log P: 1.0305277
• 摩尔折射率: 108.0592 cm^3
• 极化性: 36.53966 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.45
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4