1-cyclohexyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 569881
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C16H22N4OS/c1-12(9-13-7-8-22-11-13)17-16(21)15-10-20(19-18-15)14-5-3-2-4-6-14/h7-8,10-12,14H,2-6,9H2,1H3,(H,17,21)
• InChIKey: XFDPRWMYSFUOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[1-(thiophen-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[1-methyl-2-(3-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4898183
• LogD (pH = 7.4): 3.4898045
• Log P: 3.4898186
• Molar Refractivity: 98.8279 cm^3
• Polarizability: 33.136654 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.53
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5