{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase ID: 759349
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H18FN5O2/c1-10-19-20-15(24-10)9-22(2)8-11-7-18-21-16(11)13-5-4-12(23-3)6-14(13)17/h4-7H,8-9H2,1-3H3,(H,18,21)
• InChIKey: TXULMRCXFCNUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• Synonyms: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10596416
• LogD (pH = 7.4): 1.0884458
• Log P: 1.139077
• Molar Refractivity: 89.0378 cm^3
• Polarizability: 33.79787 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.1
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5