7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 643063
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: N1C[C@@H]2[C@H](C1)CN(C2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H19N5/c1-2-4-13(5-3-1)16-8-18(23-17(21-16)6-7-20-23)22-11-14-9-19-10-15(14)12-22/h1-8,14-15,19H,9-12H2/t14-,15+
• InChIKey: ZBCXYHNYJJPTFM-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1670771
• LogD (pH = 7.4): -1.0435946
• Log P: 2.0731583
• Molar Refractivity: 100.5345 cm^3
• Polarizability: 35.62073 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -1.91