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

• ChemBase ID: 781506
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(CN(C(=O)c3cn(nc3)c3c(OC)cccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O3/c1-26-17-5-3-2-4-15(17)23-11-14(9-20-23)18(25)21-10-13-8-19-22(6-7-24)16(13)12-21/h2-5,8-9,11,24H,6-7,10,12H2,1H3
• InChIKey: PDISVNVXFKHIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33278897
• LogD (pH = 7.4): 0.33284435
• Log P: 0.33284506
• Molar Refractivity: 107.9951 cm^3
• Polarizability: 36.36334 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.93
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5