2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 831620
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC1c1ccccn1)n1cnnn1
• InChI: InChI=1S/C17H16N6O2/c24-16-10-12(23-11-19-20-21-23)6-7-13(16)17(25)22-9-3-5-15(22)14-4-1-2-8-18-14/h1-2,4,6-8,10-11,15,24H,3,5,9H2
• InChIKey: PAPWOMIKBNCFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.992702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8454764
• LogD (pH = 7.4): 1.7629527
• Log P: 1.8611236
• Molar Refractivity: 93.0654 cm^3
• Polarizability: 34.452156 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -3.56
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3