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

• ChemBase ID: 636869
• Molecular Formular: C12H20N8O
• Molecular Mass: 292.3402
• Monoisotopic Mass: 292.1760073
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC(Cn1nccc1)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC(Cn1cccn1)C
• InChI: InChI=1S/C12H20N8O/c1-3-4-8-20-11(16-17-18-20)15-12(21)14-10(2)9-19-7-5-6-13-19/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,15,16,18,21)
• InChIKey: RDOTUOOWXQCTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.134515
• LogD (pH = 7.4): 1.1184634
• Log P: 1.1348575
• Molar Refractivity: 102.7291 cm^3
• Polarizability: 28.876642 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -2.89
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7