3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(1-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 387175
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(NC(=O)NC/C=C(/CCC=C(C)C)\C)n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C15H24N4O/c1-12(2)6-5-7-13(3)8-10-16-15(20)18-14-9-11-17-19(14)4/h6,8-9,11H,5,7,10H2,1-4H3,(H2,16,18,20)/b13-8+
• InChIKey: GMXZZMQNVTYBKE-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(1-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(2-methylpyrazol-3-yl)urea
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-(1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6391265
• LogD (pH = 7.4): 2.6391969
• Log P: 2.639198
• Molar Refractivity: 95.5719 cm^3
• Polarizability: 31.004236 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.67
• LOG S: -4.35
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6