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

• ChemBase ID: 318879
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-19(18-13-25(24-23-18)17-10-6-1-2-7-11-17)21-12-16-14-27-20(22-16)15-8-4-3-5-9-15/h3-5,8-9,13-14,17H,1-2,6-7,10-12H2,(H,21,26)
• InChIKey: HWJLWUJEHFAHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2136345
• LogD (pH = 7.4): 4.2137127
• Log P: 4.213744
• Molar Refractivity: 126.9371 cm^3
• Polarizability: 40.672913 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -6.29
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5