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

• ChemBase ID: 724940
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-4-12-11-13(18-17-12)15(21)20-6-3-5-14(20)16(22)19-7-9-23-10-8-19/h11,14H,2-10H2,1H3,(H,17,18)/t14-/m0/s1
• InChIKey: COHUXVRRPCEVSM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28940102
• LogD (pH = 7.4): 0.2876802
• Log P: 0.28954417
• Molar Refractivity: 86.3751 cm^3
• Polarizability: 32.504635 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.27
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4