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

• ChemBase ID: 488814
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2[nH]c(nn2)c2ccccc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nnc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)10-23-11-14(8-16(23)24)18(25)19-9-15-20-17(22-21-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: QRQKGWTVWYHNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.204185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42704225
• LogD (pH = 7.4): 0.4213099
• Log P: 0.4272435
• Molar Refractivity: 105.9158 cm^3
• Polarizability: 36.639076 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6