1-(3-cyano-4-ethoxyphenyl)-3-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 840254
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OCC)N(CCn1nccc1)CC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C17H21N5O2/c1-3-21(10-11-22-9-5-8-19-22)17(23)20-15-6-7-16(24-4-2)14(12-15)13-18/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,23)
• InChIKey: UWPJXUZJVMLTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-ethoxyphenyl)-3-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-ethoxyphenyl)-3-ethyl-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: N'-(3-cyano-4-ethoxyphenyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.966252
• LogD (pH = 7.4): 1.9663826
• Log P: 1.9663845
• Molar Refractivity: 104.0655 cm^3
• Polarizability: 34.4746 Å^3
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.03
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 7