5-(1-benzyl-1H-pyrazol-3-yl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 475320
• Molecular Formular: C22H22N4OS
• Molecular Mass: 390.50128
• Monoisotopic Mass: 390.15143234
• SMILES: c1(c2nn(cc2)Cc2ccccc2)c(nc(s1)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1ccccc1)C
• InChI: InChI=1S/C22H22N4OS/c1-16-21(20-12-13-26(25-20)15-18-6-4-3-5-7-18)28-22(24-16)23-14-17-8-10-19(27-2)11-9-17/h3-13H,14-15H2,1-2H3,(H,23,24)
• InChIKey: PBAIRFLHRUVLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-3-yl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(1-benzylpyrazol-3-yl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-(1-benzyl-1H-pyrazol-3-yl)-N-(4-methoxybenzyl)-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.66842
• LogD (pH = 7.4): 4.669342
• Log P: 4.6693535
• Molar Refractivity: 124.6651 cm^3
• Polarizability: 44.078484 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -7.02
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6