3-(2-methylpropyl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 479954
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC1Cn1cccn1)C
• InChI: InChI=1S/C16H22N4O2/c1-12(2)9-13-10-15(22-18-13)16(21)20-8-3-5-14(20)11-19-7-4-6-17-19/h4,6-7,10,12,14H,3,5,8-9,11H2,1-2H3
• InChIKey: UTUPNVTYAQRDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 3-(2-methylpropyl)-5-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 3-isobutyl-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8142915
• LogD (pH = 7.4): 1.8144224
• Log P: 1.814424
• Molar Refractivity: 94.8209 cm^3
• Polarizability: 31.352957 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: 1.69
• LOG S: -2.85
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5