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

• ChemBase ID: 450364
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(c(c(cc1C)OC)C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C18H25N3O2/c1-12-7-18(23-4)14(3)13(2)16(12)10-20-9-15-8-19-21(5-6-22)17(15)11-20/h7-8,22H,5-6,9-11H2,1-4H3
• InChIKey: MYVYLMOPRYWWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-(4-methoxy-2,3,6-trimethylbenzyl)-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): 1.4234033
• LogD (pH = 7.4): 2.383123
• Log P: 2.430695
• Molar Refractivity: 104.4279 cm^3
• Polarizability: 35.07468 Å^3
• Polar Surface Area: 50.52 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: 1.49
• LOG S: -1.76
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5