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

• ChemBase ID: 352566
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)[C@@H](CC(C)C)N)C
• Canonical SMILES: N[C@@H](C(=O)N(Cc1c[nH]nc1c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)9-15(18)17(22)21(3)11-14-10-19-20-16(14)13-7-5-4-6-8-13/h4-8,10,12,15H,9,11,18H2,1-3H3,(H,19,20)/t15-/m1/s1
• InChIKey: HNYMQGUYKPKCRB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pentanamide
• IUPAC Traditional name: (2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pentanamide
• Synonyms: (2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2978758
• LogD (pH = 7.4): 1.3174179
• Log P: 2.377541
• Molar Refractivity: 88.8507 cm^3
• Polarizability: 35.576584 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: 2.09
• LOG S: -3.18
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6