3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase ID: 842763
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C19H27N5O3/c1-14-20-17(23-22-14)11-15-3-5-16(6-4-15)21-18(26)24(2)12-19(13-25)7-9-27-10-8-19/h3-6,25H,7-13H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: HZYCASXIBXSTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC Traditional name: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241088
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1575634
• LogD (pH = 7.4): -0.15476505
• Log P: -0.15467308
• Molar Refractivity: 105.6317 cm^3
• Polarizability: 38.905098 Å^3
• Polar Surface Area: 103.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.33
• LOG S: -2.95
• Polar Surface Area: 103.37 Å^2
• Rotatable Bonds: 6