(2S)-2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamido]-3-phenylpropanamide

• ChemBase ID: 844439
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O2/c1-11-14(12(2)21-20-11)8-9-16(22)19-15(17(18)23)10-13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H2,18,23)(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: VZVCSXKGHBTQIF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamido]-3-phenylpropanamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637965
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0001163
• LogD (pH = 7.4): 1.0034975
• Log P: 1.003543
• Molar Refractivity: 89.1338 cm^3
• Polarizability: 33.724476 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: 1.48
• LOG S: -2.76
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 7