3-(1-propyl-1H-pyrazol-5-yl)-1-[1-(thiophen-3-yl)propan-2-yl]urea

• ChemBase ID: 822414
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c1(NC(=O)NC(Cc2cscc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C14H20N4OS/c1-3-7-18-13(4-6-15-18)17-14(19)16-11(2)9-12-5-8-20-10-12/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,16,17,19)
• InChIKey: LAXVJVXGTDDRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-pyrazol-5-yl)-1-[1-(thiophen-3-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-(2-propylpyrazol-3-yl)-1-[1-(thiophen-3-yl)propan-2-yl]urea
• Synonyms: N-[1-methyl-2-(3-thienyl)ethyl]-N'-(1-propyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7076526
• LogD (pH = 7.4): 2.7077181
• Log P: 2.7077193
• Molar Refractivity: 92.8159 cm^3
• Polarizability: 30.543734 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.9
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6