3-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase ID: 475795
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: n1(c(nc(n1)Cc1sccc1)CCC(=O)N(C)C)C1CCCCC1
• Canonical SMILES: O=C(N(C)C)CCc1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-21(2)18(23)11-10-17-19-16(13-15-9-6-12-24-15)20-22(17)14-7-4-3-5-8-14/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3
• InChIKey: YKBDDSOLDHAJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• Synonyms: 3-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.281328
• LogD (pH = 7.4): 3.2813723
• Log P: 3.2813728
• Molar Refractivity: 108.3355 cm^3
• Polarizability: 36.927494 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -3.86
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6