(2S,3S)-3-methyl-2-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}pentanamide

• ChemBase ID: 852620
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(cnnc1)c1ccc(C(=O)N[C@H](C(=O)N)[C@H](CC)C)cc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C15H19N5O2/c1-3-10(2)13(14(16)21)19-15(22)11-4-6-12(7-5-11)20-8-17-18-9-20/h4-10,13H,3H2,1-2H3,(H2,16,21)(H,19,22)/t10-,13-/m0/s1
• InChIKey: NBOVZXLUCRMGFG-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}pentanamide
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{[4-(1,2,4-triazol-4-yl)phenyl]formamido}pentanamide
• Synonyms: N~2~-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42200786
• LogD (pH = 7.4): 0.42214212
• Log P: 0.42214382
• Molar Refractivity: 94.195 cm^3
• Polarizability: 31.636873 Å^3
• Polar Surface Area: 102.9 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: 1.0
• LOG S: -2.25
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6