3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

• ChemBase ID: 545592
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: n1(nc(cn1)CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cnn(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C21H23N5O2S/c27-19(22-14-16-15-23-26(25-16)17-5-2-1-3-6-17)8-10-21(11-9-20(28)24-21)13-18-7-4-12-29-18/h1-7,12,15H,8-11,13-14H2,(H,22,27)(H,24,28)
• InChIKey: DMAJFSQLFIBLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]propanamide
• Synonyms: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4534998
• LogD (pH = 7.4): 1.4534997
• Log P: 1.4535
• Molar Refractivity: 122.1435 cm^3
• Polarizability: 43.029556 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.75
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8