1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase ID: 726351
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-15(2)12-25-17-7-4-3-6-16(17)22-18(24)20-13-19(8-9-19)14-23-11-5-10-21-23/h3-7,10-11H,1,8-9,12-14H2,2H3,(H2,20,22,24)
• InChIKey: ZPTCKPLGBBQQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC Traditional name: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• Synonyms: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9840555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7153819
• LogD (pH = 7.4): 2.715504
• Log P: 2.7155166
• Molar Refractivity: 109.2172 cm^3
• Polarizability: 37.184837 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.23
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8