3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole

• ChemBase ID: 475941
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-10-16(22-26-12)18-4-3-9-23(18)19(24)17-11-15(20-21-17)13-5-7-14(25-2)8-6-13/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: PXHCMFGVYQCXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-{1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• Synonyms: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-5-methylisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.420434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.35856
• LogD (pH = 7.4): 2.3546107
• Log P: 2.3586333
• Molar Refractivity: 97.6905 cm^3
• Polarizability: 37.41867 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.1
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4