4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-butylphenyl)-1H-pyrazole

• ChemBase ID: 586038
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: n1(ncc(c1)CN1C[C@H]2[C@H](N(CC2)C)C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C21H30N4/c1-3-4-5-17-6-8-20(9-7-17)25-14-18(12-22-25)13-24-15-19-10-11-23(2)21(19)16-24/h6-9,12,14,19,21H,3-5,10-11,13,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: XIAACTIUOLPCJN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-butylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-butylphenyl)pyrazole
• Synonyms: (3aS,6aS)-5-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -3.52
• Polar Surface Area: 24.3 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33127773
• LogD (pH = 7.4): 1.8012822
• Log P: 3.8202255
• Molar Refractivity: 105.0771 cm^3
• Polarizability: 41.073246 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6