3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 409711
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C20H19FN4O2/c21-15-8-6-13(7-9-15)16-12-25(10-11-27-16)20(26)18-17(19(22)24-23-18)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H3,22,23,24)
• InChIKey: WNPVGPSBAMECKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2430525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5772598
• LogD (pH = 7.4): 2.577298
• Log P: 2.5773046
• Molar Refractivity: 100.9088 cm^3
• Polarizability: 38.635582 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.93
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3