(2S)-3-(1H-imidazol-4-yl)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 672848
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@H](C(=O)N)Cc1nc[nH]c1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H](C(=O)N)Cc1c[nH]cn1
• InChI: InChI=1S/C13H18N6O2/c1-2-3-8-4-11(19-18-8)13(21)17-10(12(14)20)5-9-6-15-7-16-9/h4,6-7,10H,2-3,5H2,1H3,(H2,14,20)(H,15,16)(H,17,21)(H,18,19)/t10-/m0/s1
• InChIKey: AQPYCSYMPKYPTG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-[(5-propyl-2H-pyrazol-3-yl)formamido]propanamide
• Synonyms: N-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785637
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4267448
• LogD (pH = 7.4): -0.6963064
• Log P: -0.6442933
• Molar Refractivity: 76.8141 cm^3
• Polarizability: 28.643784 Å^3
• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.1
• LOG S: -1.69
• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 7