5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 425176
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H22N4O2/c1-21-8-7-13-10-22(11-17(13)21)18(23)16-9-15(19-20-16)12-3-5-14(24-2)6-4-12/h3-6,9,13,17H,7-8,10-11H2,1-2H3,(H,19,20)/t13-,17+/m0/s1
• InChIKey: ZXIKPXQPVBOYMA-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-(4-methoxyphenyl)-2H-pyrazole
• Synonyms: (3aS,6aS)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4042017
• LogD (pH = 7.4): 0.36154535
• Log P: 1.1259664
• Molar Refractivity: 92.9926 cm^3
• Polarizability: 36.39861 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -2.95
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3