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

• ChemBase ID: 581944
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c12c(CN(C2)c2cc(C(=O)N)ccn2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C13H15N5O2/c14-13(20)9-1-2-15-12(5-9)17-7-10-6-16-18(3-4-19)11(10)8-17/h1-2,5-6,19H,3-4,7-8H2,(H2,14,20)
• InChIKey: ZKDHUNZLWHADIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6113399
• LogD (pH = 7.4): -0.55854464
• Log P: -0.5578253
• Molar Refractivity: 85.962 cm^3
• Polarizability: 27.03685 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -1.4
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4