1-[(3-fluorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 475856
• Molecular Formular: C14H18FN5O
• Molecular Mass: 291.3240232
• Monoisotopic Mass: 291.14953844
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cccc(c1)F
• InChI: InChI=1S/C14H18FN5O/c1-9(2)20-10(3)17-13(19-20)18-14(21)16-8-11-5-4-6-12(15)7-11/h4-7,9H,8H2,1-3H3,(H2,16,18,19,21)
• InChIKey: JRNAKLMBNJOECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(3-fluorobenzyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2848353
• LogD (pH = 7.4): 2.2848144
• Log P: 2.2848358
• Molar Refractivity: 90.955 cm^3
• Polarizability: 28.79641 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.66
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4