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

• ChemBase ID: 453072
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C(C)C
• InChI: InChI=1S/C17H29N5O/c1-5-22-16(9-15(19-22)12(2)3)17(23)18-13-8-14-11-20(4)6-7-21(14)10-13/h9,12-14H,5-8,10-11H2,1-4H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: FJSKSAOHUAPDIW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.954478
• LogD (pH = 7.4): -0.22196114
• Log P: 1.0008566
• Molar Refractivity: 103.6615 cm^3
• Polarizability: 35.35242 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.73
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4