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

• ChemBase ID: 862073
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: [nH]1c(nnc1CNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-11-13(23-10-18-11)7-8-15(22)17-9-14-19-16(21-20-14)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: UGICWWNWSSCTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.20418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1378434
• LogD (pH = 7.4): 1.13244
• Log P: 1.1383867
• Molar Refractivity: 100.6357 cm^3
• Polarizability: 34.23982 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.22
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6