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

• ChemBase ID: 406470
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-20(18-13-25(24-23-18)17-9-5-2-6-10-17)21-12-16-14-27-19(22-16)11-15-7-3-1-4-8-15/h1,3-4,7-8,13-14,17H,2,5-6,9-12H2,(H,21,26)
• InChIKey: IYMTUBQUCYVSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7014077
• LogD (pH = 7.4): 3.701775
• Log P: 3.7018096
• Molar Refractivity: 116.3971 cm^3
• Polarizability: 39.922047 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -6.17
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6