5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-3-propyl-1H-pyrazole

• ChemBase ID: 554356
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CC[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C14H22N4O/c1-3-4-11-7-12(17(2)16-11)14(19)18-6-5-10-8-15-9-13(10)18/h7,10,13,15H,3-6,8-9H2,1-2H3/t10-,13+/m0/s1
• InChIKey: CVVKNZJGWDJSEX-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-3-propyl-1H-pyrazole
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-3-propylpyrazole
• Synonyms: (3aS*,6aS*)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7489445
• LogD (pH = 7.4): -2.36311
• Log P: 0.48516324
• Molar Refractivity: 85.5059 cm^3
• Polarizability: 28.30744 Å^3
• Polar Surface Area: 50.16 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: -0.72
• LOG S: -1.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3