4-[(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 332480
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14-4-6-15(7-5-14)16-13-17(22-21-16)19(25)24-8-2-3-18(24)20(26)23-9-11-27-12-10-23/h4-7,13,18H,2-3,8-12H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: WVPGAAXSVQEDRS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-(1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-L-prolyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.397853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5594928
• LogD (pH = 7.4): 1.5553303
• Log P: 1.5595666
• Molar Refractivity: 102.3611 cm^3
• Polarizability: 39.70664 Å^3
• Polar Surface Area: 78.53 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: 0.17
• LOG S: -3.34
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3