(2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 721504
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)c1cc[nH]n1)N
• InChI: InChI=1S/C17H21N5O2/c1-2-19-16(23)15-9-13(18)10-22(15)17(24)12-5-3-11(4-6-12)14-7-8-20-21-14/h3-8,13,15H,2,9-10,18H2,1H3,(H,19,23)(H,20,21)/t13-,15-/m0/s1
• InChIKey: XVLWJTHPSCPQOL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7165923
• LogD (pH = 7.4): -1.514383
• Log P: 0.22319698
• Molar Refractivity: 91.1952 cm^3
• Polarizability: 35.81078 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.32
• LOG S: -1.77
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4