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

• ChemBase ID: 435001
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C18H19N5O2/c1-12-3-2-4-13(7-12)17-15(9-19-21-17)18(25)22-10-14-8-20-23(5-6-24)16(14)11-22/h2-4,7-9,24H,5-6,10-11H2,1H3,(H,19,21)
• InChIKey: VGIKYNMCYOTSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.749089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2552989
• LogD (pH = 7.4): 1.255185
• Log P: 1.2553788
• Molar Refractivity: 106.663 cm^3
• Polarizability: 36.259224 Å^3
• Polar Surface Area: 87.04 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: -0.27
• LOG S: -2.74
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4