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

• ChemBase ID: 332723
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1(nccc1)c1ccc(CN(CCc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H21N5/c1-20(11-8-16-12-19-21(2)14-16)13-15-4-6-17(7-5-15)22-10-3-9-18-22/h3-7,9-10,12,14H,8,11,13H2,1-2H3
• InChIKey: PRWZIQYDVSQZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.86352634
• LogD (pH = 7.4): 0.60103965
• Log P: 2.4414554
• Molar Refractivity: 101.2334 cm^3
• Polarizability: 34.399597 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -2.0
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6