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

• ChemBase ID: 478436
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: n1c(csc1CN(C(=O)c1cc(n2cnnc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c1-24(11-19-23-18(12-27-19)15-6-3-2-4-7-15)20(26)16-8-5-9-17(10-16)25-13-21-22-14-25/h2-10,12-14H,11H2,1H3
• InChIKey: BTQQRBHDJCYUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5633051
• LogD (pH = 7.4): 2.5634573
• Log P: 2.5634592
• Molar Refractivity: 117.0066 cm^3
• Polarizability: 41.36603 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.92
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5