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

• ChemBase ID: 450020
• Molecular Formular: C19H22N8O2
• Molecular Mass: 394.43038
• Monoisotopic Mass: 394.18657198
• SMILES: n1(nnnc1)c1cc(NC(=O)[C@H]2N(C(=O)CCn3nc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1ccc(n1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N8O2/c1-14-7-10-25(22-14)11-8-18(28)26-9-3-6-17(26)19(29)21-15-4-2-5-16(12-15)27-13-20-23-24-27/h2,4-5,7,10,12-13,17H,3,6,8-9,11H2,1H3,(H,21,29)/t17-/m0/s1
• InChIKey: RVOSACWWONPOPV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45426992
• LogD (pH = 7.4): 0.45533058
• Log P: 0.45534492
• Molar Refractivity: 120.5356 cm^3
• Polarizability: 40.274258 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: 0.19
• LOG S: -3.55
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6