2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 779755
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(cc(n3nnnc3)cc2)O)CCC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC1c1onc(n1)C(C)C)n1cnnn1
• InChI: InChI=1S/C17H19N7O3/c1-10(2)15-19-16(27-20-15)13-4-3-7-23(13)17(26)12-6-5-11(8-14(12)25)24-9-18-21-22-24/h5-6,8-10,13,25H,3-4,7H2,1-2H3
• InChIKey: QQHGPILKSUHTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9909477
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.516549
• LogD (pH = 7.4): 2.4192932
• Log P: 2.517943
• Molar Refractivity: 99.5134 cm^3
• Polarizability: 35.989655 Å^3
• Polar Surface Area: 123.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.25
• LOG S: -2.41
• Polar Surface Area: 123.06 Å^2
• Rotatable Bonds: 4