1-[(1-hydroxycyclohexyl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea

• ChemBase ID: 350773
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(Nc1cc(c2[nH]cnc2)ccc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H22N4O2/c22-16(19-11-17(23)7-2-1-3-8-17)21-14-6-4-5-13(9-14)15-10-18-12-20-15/h4-6,9-10,12,23H,1-3,7-8,11H2,(H,18,20)(H2,19,21,22)
• InChIKey: UANAIIKTNFHCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroxycyclohexyl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC Traditional name: 1-[(1-hydroxycyclohexyl)methyl]-3-[3-(3H-imidazol-4-yl)phenyl]urea
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237743
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.0775119
• LogD (pH = 7.4): 1.5369136
• Log P: 1.5827804
• Molar Refractivity: 89.659 cm^3
• Polarizability: 35.035324 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.5
• LOG S: -3.63
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4