methyl (2S,4S)-1-methyl-4-[2-(1H-1,2,4-triazol-5-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 827687
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ncn[nH]3)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C16H19N5O3/c1-21-8-10(7-13(21)16(23)24-2)19-15(22)12-6-4-3-5-11(12)14-17-9-18-20-14/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,22)(H,17,18,20)/t10-,13-/m0/s1
• InChIKey: VDQFBZSXEFWELG-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-[2-(1H-1,2,4-triazol-5-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-[2-(2H-1,2,4-triazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-{[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.124571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.060650468
• LogD (pH = 7.4): 0.4054482
• Log P: 0.49267682
• Molar Refractivity: 99.1809 cm^3
• Polarizability: 33.84301 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -2.12
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5