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

• ChemBase ID: 664226
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: n1c(scc1CN(C(=O)c1c(c2nc[nH]n2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c1-25(11-15-12-27-19(23-15)14-7-3-2-4-8-14)20(26)17-10-6-5-9-16(17)18-21-13-22-24-18/h2-10,12-13H,11H2,1H3,(H,21,22,24)
• InChIKey: DPFJOGQDVPXAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7320116
• LogD (pH = 7.4): 3.7165835
• Log P: 3.732362
• Molar Refractivity: 127.6028 cm^3
• Polarizability: 40.68832 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.79
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5