N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 674315
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1c(n[nH]c1)c1ccccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-22-10-15(24)23-9-12(7-14(23)18(22)26)20-17(25)13-8-19-21-16(13)11-5-3-2-4-6-11/h2-6,8,12,14H,7,9-10H2,1H3,(H,19,21)(H,20,25)/t12-,14-/m0/s1
• InChIKey: IRLQUTUCJUGSDR-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.38980258
• LogD (pH = 7.4): -0.39104825
• Log P: -0.38975927
• Molar Refractivity: 94.228 cm^3
• Polarizability: 36.636135 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.923762
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.96
• LOG S: -2.27
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2