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

• ChemBase ID: 485495
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C16H17N5OS/c1-3-14-15(23-11(2)20-14)8-17-16(22)12-5-4-6-13(7-12)21-9-18-19-10-21/h4-7,9-10H,3,8H2,1-2H3,(H,17,22)
• InChIKey: YUPRVMQQXFNZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.031578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.319449
• LogD (pH = 7.4): 1.3209321
• Log P: 1.3209511
• Molar Refractivity: 101.4619 cm^3
• Polarizability: 33.949085 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.73