3-[3-(propan-2-yloxy)propyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 342331
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1(ncnc1)c1cc(NC(=O)NCCCOC(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NCCCOC(C)C
• InChI: InChI=1S/C15H21N5O2/c1-12(2)22-8-4-7-17-15(21)19-13-5-3-6-14(9-13)20-11-16-10-18-20/h3,5-6,9-12H,4,7-8H2,1-2H3,(H2,17,19,21)
• InChIKey: NCYPHQUUJANYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)propyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(3-isopropoxypropyl)-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-(3-isopropoxypropyl)-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2866551
• LogD (pH = 7.4): 1.286751
• Log P: 1.2867528
• Molar Refractivity: 87.1065 cm^3
• Polarizability: 32.442688 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.54
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7