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

• ChemBase ID: 567898
• Molecular Formular: C17H21Cl2N3O2
• Molecular Mass: 370.27354
• Monoisotopic Mass: 369.10108229
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cc(c(c(c1)Cl)OC(C)C)Cl
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(Cl)c(c(c1)Cl)OC(C)C
• InChI: InChI=1S/C17H21Cl2N3O2/c1-11(2)24-17-14(18)5-12(6-15(17)19)8-21-9-13-7-20-22(3-4-23)16(13)10-21/h5-7,11,23H,3-4,8-10H2,1-2H3
• InChIKey: RQRJUKNWXKOQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-{5-[(3,5-dichloro-4-isopropoxyphenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-(3,5-dichloro-4-isopropoxybenzyl)-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): 2.8337655
• LogD (pH = 7.4): 2.8714018
• Log P: 2.8719032
• Molar Refractivity: 108.0813 cm^3
• Polarizability: 37.286076 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.68
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6