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

• ChemBase ID: 689555
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-22-15(10-14(21-22)12-5-6-12)20-16(23)19-9-3-8-18-13-4-2-7-17-11-13/h2,4,7,10-12,18H,3,5-6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: HKIIUNJRFMROKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342279
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33667558
• LogD (pH = 7.4): 0.63979715
• Log P: 0.64619046
• Molar Refractivity: 101.6331 cm^3
• Polarizability: 33.1659 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: 0.53
• LOG S: -1.95
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7