1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea

• ChemBase ID: 756890
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCCn2c(ncc2)C(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)24-18-6-8-19(9-7-18)27-17(4)14-16(3)25-27/h6-9,11,13-15H,5,10,12H2,1-4H3,(H2,23,24,28)
• InChIKey: JLTLNOBJOFJOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-isopropylimidazol-1-yl)propyl]urea
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8785217
• LogD (pH = 7.4): 2.6931229
• Log P: 2.8513103
• Molar Refractivity: 113.0453 cm^3
• Polarizability: 42.479427 Å^3
• Polar Surface Area: 76.77 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: 2.98
• LOG S: -4.52
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7