1-ethyl-3-(propan-2-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 855919
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-5-9-22-12-14-7-8-19(11-14)17(21)16-10-15(13(3)4)18-20(16)6-2/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: PIXOMRWGGOXWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(propan-2-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3-isopropyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrazole
• Synonyms: 1-ethyl-3-isopropyl-5-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2488358
• LogD (pH = 7.4): 2.248904
• Log P: 2.248905
• Molar Refractivity: 100.1185 cm^3
• Polarizability: 33.72389 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -2.28
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7