1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 773461
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(nc(cc1C)C)c1c(CN2[C@H]3[C@@H](CC2)CNC3)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H24N4/c1-13-9-14(2)22(20-13)17-6-4-3-5-16(17)12-21-8-7-15-10-19-11-18(15)21/h3-6,9,15,18-19H,7-8,10-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: RVKHKTCETGUGIW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]phenyl}-3,5-dimethylpyrazole
• Synonyms: (3aS,6aS)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3161619
• LogD (pH = 7.4): -1.1596625
• Log P: 1.9209818
• Molar Refractivity: 90.6794 cm^3
• Polarizability: 35.45296 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.26
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3