(2S)-3-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 481501
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-2-6-12-10-14(20-19-12)16(22)18-13(15(17)21)9-11-7-4-3-5-8-11/h3-5,7-8,10,13H,2,6,9H2,1H3,(H2,17,21)(H,18,22)(H,19,20)/t13-/m0/s1
• InChIKey: AKIBQOYXTDTWKS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-[(5-propyl-2H-pyrazol-3-yl)formamido]propanamide
• Synonyms: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4442071
• LogD (pH = 7.4): 1.442612
• Log P: 1.4443532
• Molar Refractivity: 84.4371 cm^3
• Polarizability: 31.759157 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.19
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7