N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 447864
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc(n[nH]1)c1oc(cc1)C)C2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H19N5O4/c1-9-3-4-14(26-9)11-6-12(20-19-11)16(24)18-10-5-13-17(25)21(2)8-15(23)22(13)7-10/h3-4,6,10,13H,5,7-8H2,1-2H3,(H,18,24)(H,19,20)/t10-,13-/m0/s1
• InChIKey: AKYIADQNSQKBRM-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2102242
• LogD (pH = 7.4): -1.2310593
• Log P: -1.2099502
• Molar Refractivity: 91.6461 cm^3
• Polarizability: 35.342167 Å^3
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.84
• LOG S: -1.54
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 3