(2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 577906
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: N1(C(=O)CCn2nnnc2)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1cnnn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N6O2/c1-16-5-2-6-17(13-16)18-7-3-8-19(14-18)24-22(30)20-9-4-11-28(20)21(29)10-12-27-15-23-25-26-27/h2-3,5-8,13-15,20H,4,9-12H2,1H3,(H,24,30)/t20-/m0/s1
• InChIKey: UXTMWRXTZNRKMI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methylbiphenyl-3-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3988028
• LogD (pH = 7.4): 2.3988023
• Log P: 2.398803
• Molar Refractivity: 127.7598 cm^3
• Polarizability: 44.09986 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.13
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6