1-[(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 821356
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H22N6O/c1-3-17-18-5-4-10-23(18)11-12-24(17)19(26)16-8-6-15(7-9-16)13-25-14(2)20-21-22-25/h4-10,17H,3,11-13H2,1-2H3
• InChIKey: NFZOOBDIILOTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[(4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1,2,3,4-tetrazole
• Synonyms: 1-ethyl-2-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.124294 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2138484
• LogD (pH = 7.4): 2.2138488
• Log P: 2.2138488
• Molar Refractivity: 112.5791 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.23