(2R)-2-amino-4-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pentanamide

• ChemBase ID: 855568
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(nccc1)c1cc(CNC(=O)[C@@H](CC(C)C)N)ccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCc1cccc(c1)n1cccn1)N)C
• InChI: InChI=1S/C16H22N4O/c1-12(2)9-15(17)16(21)18-11-13-5-3-6-14(10-13)20-8-4-7-19-20/h3-8,10,12,15H,9,11,17H2,1-2H3,(H,18,21)/t15-/m1/s1
• InChIKey: PRZUWIYTFICFIC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pentanamide
• IUPAC Traditional name: (2R)-2-amino-4-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pentanamide
• Synonyms: N~1~-[3-(1H-pyrazol-1-yl)benzyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7767733
• LogD (pH = 7.4): 0.8360885
• Log P: 1.9024239
• Molar Refractivity: 83.8641 cm^3
• Polarizability: 33.03635 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -2.73
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6