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

• ChemBase ID: 789481
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)NCCCc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-12(2)20-14(7-10-18-20)19-15(21)17-9-4-6-13-5-3-8-16-11-13/h3,5,7-8,10-12H,4,6,9H2,1-2H3,(H2,17,19,21)
• InChIKey: CGZVCNZGSODHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1-[3-(pyridin-3-yl)propyl]urea
• IUPAC Traditional name: 3-(2-isopropylpyrazol-3-yl)-1-[3-(pyridin-3-yl)propyl]urea
• Synonyms: N-(1-isopropyl-1H-pyrazol-5-yl)-N'-(3-pyridin-3-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5391325
• LogD (pH = 7.4): 1.6303189
• Log P: 1.6316513
• Molar Refractivity: 93.6302 cm^3
• Polarizability: 30.979012 Å^3
• Polar Surface Area: 71.84 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: 1.74
• LOG S: -1.48
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6