1-[(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 626108
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-13(2)18-10-16(21-27-18)17-4-3-9-25(17)19(26)15-7-5-14(6-8-15)11-24-12-20-22-23-24/h5-8,10,12-13,17H,3-4,9,11H2,1-2H3
• InChIKey: BBPMXGBLTWACCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-({4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}benzyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2504768
• LogD (pH = 7.4): 2.250478
• Log P: 2.250478
• Molar Refractivity: 113.983 cm^3
• Polarizability: 37.28265 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.01
• LOG S: -3.59
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5