N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 711511
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c(c1)COC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)14-4-6-18(7-5-14)24-11-15(8-19(24)25)20(26)21-10-16-9-17(12-27-3)23-22-16/h4-7,9,13,15H,8,10-12H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: OXCICSFYMAJYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.774433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2482882
• LogD (pH = 7.4): 1.2483083
• Log P: 1.2483267
• Molar Refractivity: 103.1502 cm^3
• Polarizability: 39.2853 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7