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

• ChemBase编号: 769830
• 分子式: C17H18FN3O4S
• 平均质量: 379.4059232
• 单一同位素质量: 379.10020529
• SMILES: c12c(nn(c1CCN(S(=O)(=O)C1CC1)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)S(=O)(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H18FN3O4S/c18-12-3-1-11(2-4-12)9-21-15-7-8-20(26(24,25)13-5-6-13)10-14(15)16(19-21)17(22)23/h1-4,13H,5-10H2,(H,22,23)
• InChIKey: ARQLQLXQMPPTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropanesulfonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(cyclopropanesulfonyl)-1-[(4-fluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(cyclopropylsulfonyl)-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: 3.1309068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8662007
• LogD (pH = 7.4): -1.9807271
• Log P: 1.4761752
• 摩尔折射率: 103.8458 cm^3
• 极化性: 35.55915 Å^3
• 极化表面积: 92.5 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: 1
• Log P: 1.17
• LOG S: -2.96
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4