3-(1-butyl-1H-pyrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase ID: 713106
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(NC(=O)NC2CC3(OC2)CCCC3)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H26N4O2/c1-2-3-10-20-14(6-9-17-20)19-15(21)18-13-11-16(22-12-13)7-4-5-8-16/h6,9,13H,2-5,7-8,10-12H2,1H3,(H2,18,19,21)
• InChIKey: FPFHWZKXHKQDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-pyrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC Traditional name: 3-(2-butylpyrazol-3-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3154125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1217668
• LogD (pH = 7.4): 2.1218324
• Log P: 2.1218338
• Molar Refractivity: 96.4376 cm^3
• Polarizability: 32.585648 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.66
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5