1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 585149
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12c(nn(c1CCN(C(=O)C1(CC1)c1ccc(cc1)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-13-2-4-14(5-3-13)20(7-8-20)19(27)22-9-6-16-15(12-22)17(18(25)26)21-23(16)10-11-24/h2-5,24H,6-12H2,1H3,(H,25,26)
• InChIKey: SJMCMJCKOUYORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-5-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70442617
• LogD (pH = 7.4): -1.819785
• Log P: 1.6369523
• Molar Refractivity: 111.2857 cm^3
• Polarizability: 37.73681 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5