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

• ChemBase ID: 777297
• Molecular Formular: C19H22N8O2
• Molecular Mass: 394.43038
• Monoisotopic Mass: 394.18657198
• SMILES: N1(C(=O)CCn2nnnc2)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1cnnn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H22N8O2/c1-14-20-9-12-26(14)16-6-4-15(5-7-16)22-19(29)17-3-2-10-27(17)18(28)8-11-25-13-21-23-24-25/h4-7,9,12-13,17H,2-3,8,10-11H2,1H3,(H,22,29)/t17-/m0/s1
• InChIKey: LJFLSBQEJKPISI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.513778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8277994
• LogD (pH = 7.4): -0.009829637
• Log P: 0.12438545
• Molar Refractivity: 129.9715 cm^3
• Polarizability: 40.28615 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -3.49
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6