[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl]methylamine

• ChemBase ID: 613010
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(c(n(nc1)C)C)CN(Cc1oc(c(c1)C)C)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C14H21N3O/c1-10-6-14(18-12(10)3)9-16(4)8-13-7-15-17(5)11(13)2/h6-7H,8-9H2,1-5H3
• InChIKey: QNDMEPUMXFAZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl]methylamine
• IUPAC Traditional name: [(4,5-dimethylfuran-2-yl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• Synonyms: 1-(4,5-dimethyl-2-furyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.061143387
• LogD (pH = 7.4): 1.6931003
• Log P: 2.0397666
• Molar Refractivity: 85.8482 cm^3
• Polarizability: 27.689392 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -1.88
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 4