(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 768172
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1csc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O2S/c1-14-22-16(13-28-14)12-19(26)24-9-3-7-18(24)20(27)23-15-5-2-6-17(11-15)25-10-4-8-21-25/h2,4-6,8,10-11,13,18H,3,7,9,12H2,1H3,(H,23,27)/t18-/m0/s1
• InChIKey: SNEZAKBKHWPWAB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0335546
• LogD (pH = 7.4): 2.0349503
• Log P: 2.0349689
• Molar Refractivity: 108.2682 cm^3
• Polarizability: 41.11729 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -3.06
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5