3-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 701216
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(c3c(C)cccc3)(CC1)O)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C17H17N5O2/c1-12-4-2-3-5-14(12)17(24)7-9-21(11-17)16(23)13-6-8-22-15(10-13)18-19-20-22/h2-6,8,10,24H,7,9,11H2,1H3
• InChIKey: GNKJOLLBXXJKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-ol
• Synonyms: 3-(2-methylphenyl)-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6597595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.520688
• LogD (pH = 7.4): 1.5206878
• Log P: 1.520688
• Molar Refractivity: 101.4249 cm^3
• Polarizability: 33.009018 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -2.61
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2