1-[1-(pyrazin-2-yl)propan-2-yl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 657361
• Molecular Formular: C9H12N8O
• Molecular Mass: 248.24458
• Monoisotopic Mass: 248.11340704
• SMILES: c1(nnn[nH]1)NC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1nnn[nH]1
• InChI: InChI=1S/C9H12N8O/c1-6(4-7-5-10-2-3-11-7)12-9(18)13-8-14-16-17-15-8/h2-3,5-6H,4H2,1H3,(H3,12,13,14,15,16,17,18)
• InChIKey: LXPHLYWHEUOFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyrazin-2-yl)propan-2-yl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-[1-(pyrazin-2-yl)propan-2-yl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-(1-methyl-2-pyrazin-2-ylethyl)-N'-1H-tetrazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8375845
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5103817
• LogD (pH = 7.4): -2.5459685
• Log P: -0.9346855
• Molar Refractivity: 65.1231 cm^3
• Polarizability: 23.042467 Å^3
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.19
• LOG S: -0.45
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 4