1-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-3-(2-ethoxyethyl)urea

• ChemBase ID: 435533
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C15H24N4O2/c1-2-21-11-10-16-15(20)18-14-8-9-17-19(14)12-13-6-4-3-5-7-13/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H2,16,18,20)
• InChIKey: YYFXSEAMMZZPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-3-(2-ethoxyethyl)urea
• IUPAC Traditional name: 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-(2-ethoxyethyl)urea
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-(2-ethoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6803653
• LogD (pH = 7.4): 1.6804305
• Log P: 1.6804318
• Molar Refractivity: 95.3048 cm^3
• Polarizability: 31.225122 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.45
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7