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

• ChemBase ID: 473536
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5OS/c27-21(18-14-26(25-24-18)17-10-6-1-2-7-11-17)22-13-12-20-23-19(15-28-20)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,1-2,6-7,10-13H2,(H,22,27)
• InChIKey: CUEDQHSHLALZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4507203
• LogD (pH = 7.4): 4.450738
• Log P: 4.4507565
• Molar Refractivity: 121.1483 cm^3
• Polarizability: 43.180855 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: 3.85
• LOG S: -7.1
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6