3-(1-methyl-1H-pyrazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

• ChemBase ID: 384664
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(cn(nc1)C)NC(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H18N4O/c1-19-10-14(9-16-19)18-15(20)17-13-7-6-11-4-2-3-5-12(11)8-13/h2-5,9-10,13H,6-8H2,1H3,(H2,17,18,20)
• InChIKey: MQVRYTPMWNHLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-N'-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4018345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0862834
• LogD (pH = 7.4): 2.086264
• Log P: 2.0863054
• Molar Refractivity: 90.3462 cm^3
• Polarizability: 29.300905 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.32
• LOG S: -3.15
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2