(2R)-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}hexanoic acid

• ChemBase ID: 334580
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H](C(=O)O)CCCC
• Canonical SMILES: CCCC[C@H](C(=O)O)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-5-6-7-12(15(20)21)16-14(19)13-9-11(8-10(2)3)17-18(13)4/h9-10,12H,5-8H2,1-4H3,(H,16,19)(H,20,21)/t12-/m1/s1
• InChIKey: GZWXGCCAMQKFMS-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}hexanoic acid
• IUPAC Traditional name: (2R)-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}hexanoic acid
• Synonyms: N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-D-norleucine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5788107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4891353
• LogD (pH = 7.4): -0.9372471
• Log P: 2.2825367
• Molar Refractivity: 91.4865 cm^3
• Polarizability: 30.627441 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -2.95
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8