2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 358258
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(N2Cc3c(C2)cnn3CCO)c(C(=O)O)ccc(n1)c1cc(ccc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(ccc1C(=O)O)c1cccc(c1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-3-2-4-14(9-13)17-6-5-16(20(26)27)19(22-17)23-11-15-10-21-24(7-8-25)18(15)12-23/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,26,27)
• InChIKey: GIEJFUKCRYYQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-(3-methylphenyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7197983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1404921
• LogD (pH = 7.4): -0.2078332
• Log P: 1.3271244
• Molar Refractivity: 113.9452 cm^3
• Polarizability: 39.179718 Å^3
• Polar Surface Area: 91.48 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: 1.31
• LOG S: -2.98
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5