1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 570414
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCCSC2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-21-18(24-23-14)15-7-5-8-16(13-15)22-19(25)20-11-6-12-26-17-9-3-2-4-10-17/h5,7-8,13,17H,2-4,6,9-12H2,1H3,(H2,20,22,25)(H,21,23,24)
• InChIKey: PHJBWGAXSYQYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• Synonyms: N-[3-(cyclohexylthio)propyl]-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522081
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7685544
• LogD (pH = 7.4): 2.7696445
• Log P: 2.7699509
• Molar Refractivity: 120.1576 cm^3
• Polarizability: 41.373257 Å^3
• Polar Surface Area: 82.7 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: 3.04
• LOG S: -4.52
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7