methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 314191
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H21N5O3/c1-22-9-11(8-12(22)17(24)25-2)19-16(23)14-13(15(18)21-20-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,19,23)(H3,18,20,21)/t11-,12-/m0/s1
• InChIKey: FTACKNGVFYZGBB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.364441
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.027256675
• LogD (pH = 7.4): 0.43709022
• Log P: 0.44786695
• Molar Refractivity: 93.6231 cm^3
• Polarizability: 36.522537 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.35
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5