N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 616922
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-12-24(13-15(2)27-14)9-5-8-21-20(25)19-11-18(22-23-19)16-6-4-7-17(10-16)26-3/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H,21,25)(H,22,23)/t14-,15+
• InChIKey: YTLGELMWBODHHH-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24714755
• LogD (pH = 7.4): 1.4229958
• Log P: 1.6766535
• Molar Refractivity: 105.622 cm^3
• Polarizability: 41.505417 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.82
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7