2-(4-fluorophenyl)-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase ID: 343999
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-2-7-17(26-12)15-10-16(22-21-15)19(24)23-8-9-25-18(11-23)13-3-5-14(20)6-4-13/h2-7,10,18H,8-9,11H2,1H3,(H,21,22)
• InChIKey: JAEDDGAABPCTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]morpholine
• Synonyms: 2-(4-fluorophenyl)-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.662148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4964557
• LogD (pH = 7.4): 2.474207
• Log P: 2.4967487
• Molar Refractivity: 94.3732 cm^3
• Polarizability: 36.168995 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.14
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3