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

• ChemBase ID: 718105
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(nnn(c1)CCNC(=O)C1CCCCC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(16-8-5-11-26-16)20-18(25)15-12-23(22-21-15)10-9-19-17(24)14-6-3-2-4-7-14/h5,8,11-14H,2-4,6-7,9-10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: HSLAESLXJAZVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohexylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(cyclohexylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(cyclohexylcarbonyl)amino]ethyl}-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6696906
• LogD (pH = 7.4): 2.6696713
• Log P: 2.6696913
• Molar Refractivity: 111.4386 cm^3
• Polarizability: 38.144978 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -5.08
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7