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

• ChemBase ID: 727831
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(n(ccn1)CCCNC(=O)Nc1ccc(c2[nH]ncc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)18-20-11-13-25(18)12-3-9-21-19(26)23-16-6-4-15(5-7-16)17-8-10-22-24-17/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,22,24)(H2,21,23,26)
• InChIKey: IPYPWFAZZPIYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0754795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.334329
• LogD (pH = 7.4): 2.1477888
• Log P: 2.3059707
• Molar Refractivity: 103.6435 cm^3
• Polarizability: 39.628456 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -3.89
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7