3-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 560164
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCC1c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)9-14-10-17(22(5)20-14)19(24)23-8-6-7-16(23)15-11-18(13(3)4)25-21-15/h10-13,16H,6-9H2,1-5H3
• InChIKey: RGEGAFQPNNTUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• Synonyms: 3-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-5-isopropylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0578098
• LogD (pH = 7.4): 3.0578928
• Log P: 3.057894
• Molar Refractivity: 109.0427 cm^3
• Polarizability: 36.69853 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -4.23
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5