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

• ChemBase编号: 588236
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H20FN3O3S/c1-26-9-7-16(23)21-8-6-15-14(11-21)17(18(24)25)20-22(15)10-12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3,(H,24,25)
• InChIKey: GQPPXYWGJIUAHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1316855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0723306
• LogD (pH = 7.4): -1.1874483
• Log P: 2.2693367
• 摩尔折射率: 109.8672 cm^3
• 极化性: 37.000187 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6