(2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 488865
• Molecular Formular: C21H22ClN5O
• Molecular Mass: 395.88528
• Monoisotopic Mass: 395.15128803
• SMILES: n1c([nH]nc1C)CN1[C@H](C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1[nH]nc(n1)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN5O/c1-14-23-20(26-25-14)13-27-10-4-9-19(27)21(28)24-18-8-3-6-16(12-18)15-5-2-7-17(22)11-15/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
• InChIKey: SIORFTFHRVXLOU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-chlorobiphenyl-3-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5324135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7519617
• LogD (pH = 7.4): 3.9982426
• Log P: 4.0332
• Molar Refractivity: 113.0028 cm^3
• Polarizability: 43.45709 Å^3
• Polar Surface Area: 73.91 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: 2.63
• LOG S: -4.33
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5