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

• ChemBase ID: 723523
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: n1n(cc(n1)CC(c1ccccc1)C)Cc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)Cn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C15H17N5S/c1-11(12-5-3-2-4-6-12)7-13-8-20(19-18-13)9-14-10-21-15(16)17-14/h2-6,8,10-11H,7,9H2,1H3,(H2,16,17)
• InChIKey: JYGAVGBIVQYBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.776613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.007256
• LogD (pH = 7.4): 3.0371935
• Log P: 3.0375896
• Molar Refractivity: 95.2539 cm^3
• Polarizability: 31.487587 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.42
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 5