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

• ChemBase ID: 598866
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c22-7-6-21-16-10-20(9-14(16)8-18-21)11-17-19-15(12-23-17)13-4-2-1-3-5-13/h1-5,8,12,22H,6-7,9-11H2
• InChIKey: PXNWPCOXDAMBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6916428
• LogD (pH = 7.4): 1.8113756
• Log P: 1.813137
• Molar Refractivity: 102.1407 cm^3
• Polarizability: 35.98791 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.08
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5