methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 703097
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-26(16-21-23-12-13-27(21)2)15-20-14-24-25-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,24,25)
• InChIKey: YWBRBILLNSCTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[(1-methylimidazol-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.584258
• LogD (pH = 7.4): 3.704185
• Log P: 3.8019733
• Molar Refractivity: 109.9796 cm^3
• Polarizability: 44.395187 Å^3
• Polar Surface Area: 49.74 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: 3.37
• LOG S: -3.98
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6