[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase ID: 577772
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: c1(ncc(s1)CNC(Cc1[nH]nc(c1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H22N4S/c1-12-6-4-5-7-17(12)18-20-11-16(23-18)10-19-13(2)8-15-9-14(3)21-22-15/h4-7,9,11,13,19H,8,10H2,1-3H3,(H,21,22)
• InChIKey: SFGHNNDNTULFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• Synonyms: N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3738877
• LogD (pH = 7.4): 1.8424195
• Log P: 3.4175816
• Molar Refractivity: 106.4945 cm^3
• Polarizability: 37.12574 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -3.26
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6