(2S,4R)-4-amino-1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 354055
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnn(c1)Cc1ccccc1)N
• InChI: InChI=1S/C18H23N5O2/c1-2-20-17(24)16-8-15(19)12-23(16)18(25)14-9-21-22(11-14)10-13-6-4-3-5-7-13/h3-7,9,11,15-16H,2,8,10,12,19H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: ZYRHUEWLJRASRC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1-benzylpyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.901382
• LogD (pH = 7.4): -1.6993073
• Log P: 0.038270477
• Molar Refractivity: 106.2596 cm^3
• Polarizability: 36.237682 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.95
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5