(2S,4R)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 541367
• Molecular Formular: C16H19F2N5O
• Molecular Mass: 335.3517664
• Monoisotopic Mass: 335.15576669
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C16H19F2N5O/c1-9(2)20-16(24)14-6-13(7-19-14)23-8-15(21-22-23)10-3-11(17)5-12(18)4-10/h3-5,8-9,13-14,19H,6-7H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: NEPDBZOPODGLMK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2867128
• LogD (pH = 7.4): 0.09020284
• Log P: 1.802564
• Molar Refractivity: 95.5226 cm^3
• Polarizability: 33.318077 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.29
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4