methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase ID: 440903
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CCn1ccnc1C
• InChI: InChI=1S/C15H19N5O/c1-12-16-7-8-20(12)10-9-19(2)11-13-3-4-15(21-13)14-5-6-17-18-14/h3-8H,9-11H2,1-2H3,(H,17,18)
• InChIKey: GYVZPNJKVZWESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(2-methylimidazol-1-yl)ethyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• Synonyms: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4571104
• LogD (pH = 7.4): 0.06677774
• Log P: 1.2621417
• Molar Refractivity: 81.7019 cm^3
• Polarizability: 31.94574 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.43
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6