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

• ChemBase ID: 430874
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C14H16N4O3/c1-9-2-3-11(14(20)21)13(16-9)17-7-10-6-15-18(4-5-19)12(10)8-17/h2-3,6,19H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: VVQWTCGQGHTTQN-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-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6552613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7382462
• LogD (pH = 7.4): -2.1829274
• Log P: -1.730502
• Molar Refractivity: 88.7313 cm^3
• Polarizability: 28.311043 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -0.7
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4