3-(1-butyl-1H-pyrazol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea

• ChemBase ID: 661471
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(NC(=O)NC2CN(C(=O)c3sccc3)CCC2)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H25N5O2S/c1-2-3-11-23-16(8-9-19-23)21-18(25)20-14-6-4-10-22(13-14)17(24)15-7-5-12-26-15/h5,7-9,12,14H,2-4,6,10-11,13H2,1H3,(H2,20,21,25)
• InChIKey: XVVBTHDNATVYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-pyrazol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(2-butylpyrazol-3-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-N'-[1-(2-thienylcarbonyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4202292
• LogD (pH = 7.4): 2.4202948
• Log P: 2.420296
• Molar Refractivity: 113.5866 cm^3
• Polarizability: 38.23018 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.99
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6