3-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 791747
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c12c(n(nc1)CCO)CN(C2)CC1(CCNC1)O
• Canonical SMILES: OCCn1ncc2c1CN(C2)CC1(O)CNCC1
• InChI: InChI=1S/C12H20N4O2/c17-4-3-16-11-7-15(6-10(11)5-14-16)9-12(18)1-2-13-8-12/h5,13,17-18H,1-4,6-9H2
• InChIKey: XFCJMNVTAOBKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997117
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.267606
• LogD (pH = 7.4): -4.8000364
• Log P: -1.8589058
• Molar Refractivity: 79.7014 cm^3
• Polarizability: 26.479752 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.97
• LOG S: 0.6
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4