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

• ChemBase ID: 720793
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-9-17(26-22-12)16-7-4-8-23(16)19(24)15-11-20-21-18(15)13-5-3-6-14(10-13)25-2/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,20,21)
• InChIKey: ANLBMNCPEYDZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.562297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0567496
• LogD (pH = 7.4): 2.056484
• Log P: 2.056781
• Molar Refractivity: 97.5794 cm^3
• Polarizability: 37.41948 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: 2.46
• LOG S: -3.87
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4