methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(5-propylfuran-2-yl)methyl]amine

• ChemBase ID: 860975
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(cn(nc1)C)CN(Cc1oc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(o1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H21N3O/c1-4-5-13-6-7-14(18-13)11-16(2)9-12-8-15-17(3)10-12/h6-8,10H,4-5,9,11H2,1-3H3
• InChIKey: GEQKBJNWKLFKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-methylpyrazol-4-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• Synonyms: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[(5-propyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4447542
• LogD (pH = 7.4): 2.015974
• Log P: 2.2938747
• Molar Refractivity: 84.7823 cm^3
• Polarizability: 27.846283 Å^3
• Polar Surface Area: 34.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.12
• Polar Surface Area: 34.2 Å^2