3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 682925
• Molecular Formular: C18H20FN5O3
• Molecular Mass: 373.3815032
• Monoisotopic Mass: 373.15501775
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H20FN5O3/c1-10-13(9-24-7-3-4-14(24)16-21-18(25)23-22-16)20-17(27-10)11-5-6-12(19)15(8-11)26-2/h5-6,8,14H,3-4,7,9H2,1-2H3,(H2,21,22,23,25)
• InChIKey: ADDWQDMXQLFVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.384783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4728187
• LogD (pH = 7.4): 1.8563256
• Log P: 1.9065925
• Molar Refractivity: 105.6116 cm^3
• Polarizability: 36.639763 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -3.57
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 4