(1R,5S)-8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 748965
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1[C@@H]2CNC[C@H]1CC2)CC(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-19-15(8-12(18-19)7-11(2)3)16(21)20-13-5-6-14(20)10-17-9-13/h8,11,13-14,17H,4-7,9-10H2,1-3H3/t13-,14+
• InChIKey: JHYLPCMAGIYMIA-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8793598
• LogD (pH = 7.4): 0.8521045
• Log P: 1.5288044
• Molar Refractivity: 94.4641 cm^3
• Polarizability: 31.984673 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -1.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4