(2S)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-2-phenylacetamide

• ChemBase ID: 450209
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)N[C@H](C(=O)N)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C16H20N4O2/c1-3-9-20-11(2)13(10-18-20)16(22)19-14(15(17)21)12-7-5-4-6-8-12/h4-8,10,14H,3,9H2,1-2H3,(H2,17,21)(H,19,22)/t14-/m0/s1
• InChIKey: PKGSYZRIGUSDOC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1617398
• LogD (pH = 7.4): 1.1617833
• Log P: 1.161784
• Molar Refractivity: 95.6235 cm^3
• Polarizability: 31.67676 Å^3
• Polar Surface Area: 90.01 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: 2.22
• LOG S: -3.29
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6