{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 327985
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: n1c(scc1CNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4S/c1-16(2)23-26-21(15-28-23)14-24-12-20-13-25-27-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,13,15-16,24H,12,14H2,1-2H3,(H,25,27)
• InChIKey: NPLRNCPWWOMSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 4.22
• LOG S: -5.61

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 14.475564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.377677
• LogD (pH = 7.4): 4.999986
• Log P: 5.3474045
• Molar Refractivity: 115.8347 cm^3
• Polarizability: 47.154068 Å^3
• Polar Surface Area: 53.6 Å^2