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

• ChemBase编号: 756785
• 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)C(OC)CC)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O)OC
• InChI: InChI=1S/C19H22FN3O4/c1-3-16(27-2)18(24)22-9-8-15-14(11-22)17(19(25)26)21-23(15)10-12-4-6-13(20)7-5-12/h4-7,16H,3,8-11H2,1-2H3,(H,25,26)
• InChIKey: XCGCUJNPJCPOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxybutanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxybutanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(2-methoxybutanoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2133099
• LogD (pH = 7.4): -1.3284267
• Log P: 2.1283586
• 摩尔折射率: 108.2573 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6