3-(1-ethyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase ID: 591613
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(NC(=O)NCCCNc2cnccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C14H20N6O/c1-2-20-13(6-10-18-20)19-14(21)17-9-4-8-16-12-5-3-7-15-11-12/h3,5-7,10-11,16H,2,4,8-9H2,1H3,(H2,17,19,21)
• InChIKey: QRKVMQSOBCXXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC Traditional name: 3-(2-ethylpyrazol-3-yl)-1-[3-(pyridin-3-ylamino)propyl]urea
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-N'-[3-(pyridin-3-ylamino)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.341745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21743222
• LogD (pH = 7.4): 0.08544187
• Log P: 0.09183205
• Molar Refractivity: 94.391 cm^3
• Polarizability: 30.293272 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.01
• LOG S: -2.62
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7