5-oxo-1-[4-(propan-2-yl)phenyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 856668
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(cnn1)CCC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-9-24-13-22-23-18(24)11-21-20(27)16-10-19(26)25(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,21,27)
• InChIKey: FKWDPLVBDGZBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-5-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-5-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1640255
• LogD (pH = 7.4): 1.1641418
• Log P: 1.164144
• Molar Refractivity: 105.2077 cm^3
• Polarizability: 39.48224 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7