[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 790056
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(n(ncc1C)C)CN(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1cnn(c1CN(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C17H20N4O/c1-14-10-19-20(2)17(14)13-21(12-16-7-5-9-22-16)11-15-6-3-4-8-18-15/h3-10H,11-13H2,1-2H3
• InChIKey: BIXQLVWDDQBAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,4-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(2,4-dimethylpyrazol-3-yl)methyl](furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-(1,4-dimethyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.55
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.75

JChem

• Molar Refractivity: 97.3598 cm^3
• Polarizability: 32.85705 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7598389
• LogD (pH = 7.4): 2.141051
• Log P: 2.1489174