methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase ID: 548278
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N5O/c1-23(14-17-7-8-19(25-17)18-9-11-20-22-18)13-15-3-5-16(6-4-15)24-12-2-10-21-24/h2-12H,13-14H2,1H3,(H,20,22)
• InChIKey: DRWJMEGEFXMWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC Traditional name: methyl({[4-(pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• Synonyms: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1-[5-(1H-pyrazol-3-yl)-2-furyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2961252
• LogD (pH = 7.4): 2.06588
• Log P: 3.0424416
• Molar Refractivity: 98.295 cm^3
• Polarizability: 38.713463 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: 3.06
• LOG S: -3.24
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6