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

• ChemBase ID: 518092
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)18-10-16(24-27-18)17-7-4-8-25(17)20(26)15-11-22-23-19(15)13-5-3-6-14(21)9-13/h3,5-6,9-12,17H,4,7-8H2,1-2H3,(H,22,23)
• InChIKey: QEURCJZWJBNLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-5-isopropyl-1,2-oxazole
• Synonyms: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-5-isopropylisoxazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.5618 cm^3
• Polarizability: 38.251827 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.498934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6264727
• LogD (pH = 7.4): 3.626157
• Log P: 3.6265006

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.42