1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 613552
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-18-21-13-15-25(18)14-7-11-22-20(27)24-19-10-12-23-26(19)16(2)17-8-5-4-6-9-17/h4-6,8-10,12-13,15-16H,3,7,11,14H2,1-2H3,(H2,22,24,27)
• InChIKey: NSNFPHWEUOMJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5552437
• LogD (pH = 7.4): 2.3517468
• Log P: 2.5497732
• Molar Refractivity: 117.556 cm^3
• Polarizability: 40.045 Å^3
• Polar Surface Area: 76.77 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: 2.4
• LOG S: -3.92
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 8