3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butyl-1H-pyrazole

• ChemBase ID: 381739
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CC[C@@H]2[C@H]1CNC2)(C)C
• InChI: InChI=1S/C14H24N4/c1-14(2,3)13-6-11(16-17-13)9-18-5-4-10-7-15-8-12(10)18/h6,10,12,15H,4-5,7-9H2,1-3H3,(H,16,17)/t10-,12+/m0/s1
• InChIKey: OJOSUXLKLNKEAE-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butyl-1H-pyrazole
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butyl-1H-pyrazole
• Synonyms: (3aS,6aS)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9605986
• LogD (pH = 7.4): -1.678144
• Log P: 1.354945
• Molar Refractivity: 74.2851 cm^3
• Polarizability: 28.910091 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -1.03
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3