(2R)-2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,4-dimethylpentanamide

• ChemBase ID: 467864
• Molecular Formular: C15H28N4O
• Molecular Mass: 280.40902
• Monoisotopic Mass: 280.22631154
• SMILES: n1c(cc([nH]1)CN(C(=O)[C@@H](CC(C)C)N)C)C(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)N)C
• InChI: InChI=1S/C15H28N4O/c1-10(2)7-12(16)14(20)19(6)9-11-8-13(18-17-11)15(3,4)5/h8,10,12H,7,9,16H2,1-6H3,(H,17,18)/t12-/m1/s1
• InChIKey: RSRXELUIJCKOLI-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,4-dimethylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,4-dimethylpentanamide
• Synonyms: N~1~-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N~1~-methyl-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4135065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48047897
• LogD (pH = 7.4): 1.1352661
• Log P: 2.1953733
• Molar Refractivity: 82.2579 cm^3
• Polarizability: 31.88425 Å^3
• Polar Surface Area: 75.01 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: 1.87
• LOG S: -2.84
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6