3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 584457
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CCc2c(ncs2)C)cc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H17N5OS/c1-12-15(23-11-19-12)6-7-16(22)18-8-13-2-4-14(5-3-13)21-10-17-9-20-21/h2-5,9-11H,6-8H2,1H3,(H,18,22)
• InChIKey: IWQXPVJLQSUJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5182394
• LogD (pH = 7.4): 1.5186651
• Log P: 1.5186706
• Molar Refractivity: 90.5719 cm^3
• Polarizability: 34.227142 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.14
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6