3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase ID: 463511
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(cn(nc1)C)NC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCCNc1cccnc1
• InChI: InChI=1S/C13H18N6O/c1-19-10-12(9-17-19)18-13(20)16-7-3-6-15-11-4-2-5-14-8-11/h2,4-5,8-10,15H,3,6-7H2,1H3,(H2,16,18,20)
• InChIKey: CQIDPQGVWVZIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-1-[3-(pyridin-3-ylamino)propyl]urea
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-N'-[3-(pyridin-3-ylamino)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417411
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6634859
• LogD (pH = 7.4): -0.3606957
• Log P: -0.3542669
• Molar Refractivity: 90.3891 cm^3
• Polarizability: 28.457136 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.76
• LOG S: -1.86
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6