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

• ChemBase编号: 608875
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: c12c(nn(c1CCN(C(=O)C1(CC1)COC)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: COCC1(CC1)C(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H22FN3O4/c1-28-12-20(7-8-20)19(27)23-9-6-16-15(11-23)17(18(25)26)22-24(16)10-13-2-4-14(21)5-3-13/h2-5H,6-12H2,1H3,(H,25,26)
• InChIKey: IEPULXJVGIBNOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1316884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43230826
• LogD (pH = 7.4): -1.5474257
• Log P: 1.9093593
• 摩尔折射率: 111.2121 cm^3
• 极化性: 37.617397 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: 0.72
• LOG S: -2.64
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6