3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase ID: 330861
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H20N6O/c1-11-8-17-12(9-16-11)10-18-15(22)20-14-6-7-19-21(14)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H2,18,20,22)
• InChIKey: RTGYWPPUBUQWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47483245
• LogD (pH = 7.4): 0.47490847
• Log P: 0.47490996
• Molar Refractivity: 93.4324 cm^3
• Polarizability: 31.143383 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.21
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4