4-(ethanesulfonyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenol

• ChemBase ID: 847801
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(c2n(c3cc(S(=O)(=O)CC)ccc3O)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)n1ccnc1c1nn2c(c1)CNCC2)O
• InChI: InChI=1S/C17H19N5O3S/c1-2-26(24,25)13-3-4-16(23)15(10-13)21-7-6-19-17(21)14-9-12-11-18-5-8-22(12)20-14/h3-4,6-7,9-10,18,23H,2,5,8,11H2,1H3
• InChIKey: LTCNMBRFCRLMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenol
• IUPAC Traditional name: 4-(ethanesulfonyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenol
• Synonyms: 4-(ethylsulfonyl)-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.450243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3634615
• LogD (pH = 7.4): 0.2271019
• Log P: 0.26903275
• Molar Refractivity: 129.446 cm^3
• Polarizability: 39.176586 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -1.52
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 4