[(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine

• ChemBase ID: 519817
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(c([nH]nc1C)C)CN(Cc1c(oc(c1)C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cc(oc1C)C
• InChI: InChI=1S/C14H21N3O/c1-9-6-13(12(4)18-9)7-17(5)8-14-10(2)15-16-11(14)3/h6H,7-8H2,1-5H3,(H,15,16)
• InChIKey: XAQBWPXHDLEGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine
• IUPAC Traditional name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine
• Synonyms: 1-(2,5-dimethyl-3-furyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3587014
• LogD (pH = 7.4): 1.3442141
• Log P: 1.8135993
• Molar Refractivity: 75.4547 cm^3
• Polarizability: 27.69134 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.19
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4