2-(methylamino)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 502811
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C14H14N6OS/c1-15-14-19-11(7-22-14)13(21)17-6-10-4-2-3-5-12(10)20-9-16-8-18-20/h2-5,7-9H,6H2,1H3,(H,15,19)(H,17,21)
• InChIKey: FIJHRUGDJVPDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3729002
• LogD (pH = 7.4): 1.3730041
• Log P: 1.3730054
• Molar Refractivity: 86.685 cm^3
• Polarizability: 31.586647 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.84
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5