3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{3-[methyl(phenyl)amino]propyl}urea

• ChemBase ID: 836549
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-13-16(14(2)20-22)19-17(23)18-11-8-12-21(3)15-9-6-5-7-10-15/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H2,18,19,23)
• InChIKey: AJHVWNIPGJINME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{3-[methyl(phenyl)amino]propyl}urea
• IUPAC Traditional name: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-{3-[methyl(phenyl)amino]propyl}urea
• Synonyms: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N'-{3-[methyl(phenyl)amino]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.309236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7184958
• LogD (pH = 7.4): 1.9821477
• Log P: 1.9868493
• Molar Refractivity: 106.1209 cm^3
• Polarizability: 34.776318 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -4.0
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7