(2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 862278
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: c12c(sc(c2)C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)n(nc1c1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)n(nc2c1ccccc1)C)N
• InChI: InChI=1S/C20H23N5O2S/c1-3-22-18(26)15-9-13(21)11-25(15)19(27)16-10-14-17(12-7-5-4-6-8-12)23-24(2)20(14)28-16/h4-8,10,13,15H,3,9,11,21H2,1-2H3,(H,22,26)/t13-,15+/m1/s1
• InChIKey: DQRXRLNFFREIAF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3057095
• LogD (pH = 7.4): -0.10362876
• Log P: 1.6339358
• Molar Refractivity: 118.5533 cm^3
• Polarizability: 43.09449 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -3.17
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4