2-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydro-1H-pyrrole

• ChemBase ID: 689291
• Molecular Formular: C12H13N5O
• Molecular Mass: 243.26452
• Monoisotopic Mass: 243.11201006
• SMILES: c12n(nnn1)ccc(C(=O)N1C(C=CC1)CC)c2
• Canonical SMILES: CCC1C=CCN1C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C12H13N5O/c1-2-10-4-3-6-16(10)12(18)9-5-7-17-11(8-9)13-14-15-17/h3-5,7-8,10H,2,6H2,1H3
• InChIKey: USQXZSDFHLAMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-ethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydropyrrole
• Synonyms: 7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3957131
• LogD (pH = 7.4): 1.3957132
• Log P: 1.3957132
• Molar Refractivity: 80.315 cm^3
• Polarizability: 24.48198 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.19
• LOG S: -2.12
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2