methyl[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 759993
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)CN(Cc1n(cnn1)C)C
• Canonical SMILES: CN(Cc1nncn1C)Cc1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-17-20(14-26(2)15-21-24-23-16-27(21)3)22(18-10-6-4-7-11-18)25-28(17)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3
• InChIKey: XQYFGHWJUZTHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl][(5-methyl-1,3-diphenylpyrazol-4-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2486103
• LogD (pH = 7.4): 3.1364734
• Log P: 3.175492
• Molar Refractivity: 114.8836 cm^3
• Polarizability: 44.52501 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -2.99
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6