{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 866308
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CC1CCCCO1
• InChI: InChI=1S/C22H26FN3O2/c1-16-9-10-21(28-16)22-17(13-25(2)15-20-8-3-4-11-27-20)14-26(24-22)19-7-5-6-18(23)12-19/h5-7,9-10,12,14,20H,3-4,8,11,13,15H2,1-2H3
• InChIKey: LXRVNUQSIQNMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4722908
• LogD (pH = 7.4): 3.2323568
• Log P: 4.2992043
• Molar Refractivity: 108.3393 cm^3
• Polarizability: 42.86755 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -4.6
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6