methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine

• ChemBase ID: 829852
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-26(15-20-11-12-22-24-20)14-19-13-23-25-21(19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: WWSAWBXOANPXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine
• IUPAC Traditional name: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(2H-pyrazol-3-ylmethyl)amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9504082
• LogD (pH = 7.4): 3.5455263
• Log P: 3.847786
• Molar Refractivity: 106.366 cm^3
• Polarizability: 42.626934 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.63
• LOG S: -3.54
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6