(2S)-2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)propanamide

• ChemBase ID: 863813
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@H](C(=O)N)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N[C@H](C(=O)N)C)C
• InChI: InChI=1S/C16H20N4O2/c1-10-8-11(2)20(19-10)9-13-4-6-14(7-5-13)16(22)18-12(3)15(17)21/h4-8,12H,9H2,1-3H3,(H2,17,21)(H,18,22)/t12-/m0/s1
• InChIKey: TVIFHZGQYIARTA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76786375
• LogD (pH = 7.4): 0.7705968
• Log P: 0.7706318
• Molar Refractivity: 95.691 cm^3
• Polarizability: 31.592522 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.22
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5