5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase ID: 650618
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-14-11-17(21-25-14)18-7-3-10-23(18)19(24)16-6-2-5-15(12-16)13-22-9-4-8-20-22/h2,4-6,8-9,11-12,18H,3,7,10,13H2,1H3
• InChIKey: DIDSMMDRBPUXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-{1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• Synonyms: 5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-pyrrolidinyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4112525
• LogD (pH = 7.4): 2.4113753
• Log P: 2.411377
• Molar Refractivity: 106.4142 cm^3
• Polarizability: 35.30864 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.33
• LOG S: -3.25
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4