4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 332352
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: n1c(sc(c1C)Cc1nc(n[nH]1)CCc1ccccc1)N
• Canonical SMILES: Nc1nc(c(s1)Cc1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5S/c1-10-12(21-15(16)17-10)9-14-18-13(19-20-14)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,16,17)(H,18,19,20)
• InChIKey: GVDXCBYAHHTNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.727788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1606936
• LogD (pH = 7.4): 3.2523322
• Log P: 3.2556517
• Molar Refractivity: 85.7871 cm^3
• Polarizability: 31.4026 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.18
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5