2-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 433536
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc2c(s1)CCCC2
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H20N4OS/c20-6-5-19-13-9-18(8-11(13)7-16-19)10-15-17-12-3-1-2-4-14(12)21-15/h7,20H,1-6,8-10H2
• InChIKey: XAQZHXVZEFYHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 1.1372806
• LogD (pH = 7.4): 1.2372355
• Log P: 1.238671
• Molar Refractivity: 94.373 cm^3
• Polarizability: 31.54139 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -1.86
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4