{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 341890
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNC(c1ncn[nH]1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNC(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15(21-23-14-24-25-21)22-12-17-13-27(18-8-4-3-5-9-18)26-20(17)16-7-6-10-19(11-16)28-2/h3-11,13-15,22H,12H2,1-2H3,(H,23,24,25)
• InChIKey: DTDGHDXYEAYSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.256392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9886783
• LogD (pH = 7.4): 3.2791378
• Log P: 3.243707
• Molar Refractivity: 110.1901 cm^3
• Polarizability: 43.473648 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.4
• LOG S: -3.98
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6