2-{5-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 775980
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O3/c1-26-14-4-2-3-12(7-14)15-8-16(21-20-15)18(25)22-10-13-9-19-23(5-6-24)17(13)11-22/h2-4,7-9,24H,5-6,10-11H2,1H3,(H,20,21)
• InChIKey: AZNSROZAMAJRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.32024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5041558
• LogD (pH = 7.4): 0.49922672
• Log P: 0.50428736
• Molar Refractivity: 107.9625 cm^3
• Polarizability: 37.02551 Å^3
• Polar Surface Area: 96.27 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: -1.28
• LOG S: -1.99
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5