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

• ChemBase ID: 672046
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H23N3O2/c1-23-18-8-14-4-2-3-13(14)7-15(18)10-20-11-16-9-19-21(5-6-22)17(16)12-20/h7-9,22H,2-6,10-12H2,1H3
• InChIKey: BHHWOESFRAMVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(6-methoxy-2,3-dihydro-1H-inden-5-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): 1.4656395
• LogD (pH = 7.4): 1.888878
• Log P: 1.8981165
• Molar Refractivity: 102.1855 cm^3
• Polarizability: 34.420536 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: 1.23
• LOG S: -1.53
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5