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

• ChemBase ID: 609513
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4S/c1-17-22(28-16-25-17)8-5-13-24-14-21-15-26-27-23(21)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,15-16,24H,5,8,13-14H2,1H3,(H,26,27)
• InChIKey: FSEJVTIRPFWTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6994377
• LogD (pH = 7.4): 2.6521893
• Log P: 4.896385
• Molar Refractivity: 116.6004 cm^3
• Polarizability: 47.06901 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.56
• LOG S: -5.24
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8