N-{[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 651662
• Molecular Formular: C13H19ClFN5O2
• Molecular Mass: 331.7736632
• Monoisotopic Mass: 331.12113077
• SMILES: n1c(n[nH]c1CCC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CC)Cl
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1[nH]nc(n1)Cl)F
• InChI: InChI=1S/C13H19ClFN5O2/c1-2-11(21)16-6-9-5-8(15)7-20(9)12(22)4-3-10-17-13(14)19-18-10/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18,19)/t8-,9-/m0/s1
• InChIKey: YRPJXWBAGGUWCN-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-{[(2S,4S)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-({(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.018590424
• LogD (pH = 7.4): -0.023395834
• Log P: 0.019154847
• Molar Refractivity: 80.2252 cm^3
• Polarizability: 30.140757 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: -0.22
• LOG S: -2.74
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6