1-cyclohexyl-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 672638
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c1-24(13-17-12-21-19(27-17)15-8-4-2-5-9-15)20(26)18-14-25(23-22-18)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,16H,3,6-7,10-11,13H2,1H3
• InChIKey: OHZSPKLZDWZVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.043592
• LogD (pH = 7.4): 4.043816
• Log P: 4.043819
• Molar Refractivity: 127.5391 cm^3
• Polarizability: 40.674644 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: 2.69
• LOG S: -4.28
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5