N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 679051
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: n1n(cc(c1)NCC1(c2ccc(cc2)F)COCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1cnn(c1)C
• InChI: InChI=1S/C15H18FN3O/c1-19-9-14(8-18-19)17-10-15(6-7-20-11-15)12-2-4-13(16)5-3-12/h2-5,8-9,17H,6-7,10-11H2,1H3
• InChIKey: CRAMVLCACCKADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methylpyrazol-4-amine
• Synonyms: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-methyl-1H-pyrazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6614771
• LogD (pH = 7.4): 1.661516
• Log P: 1.6615164
• Molar Refractivity: 88.4032 cm^3
• Polarizability: 28.39289 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -2.71
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4