N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide

• ChemBase ID: 770085
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(nnc(c1)c1c(ccs1)C)C(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1nnc(c1)c1sccc1C)c1ccccc1)N(C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-9-10-23-16(12)14-11-21(19-18-14)15(17(22)20(2)3)13-7-5-4-6-8-13/h4-11,15H,1-3H3
• InChIKey: JOKYVOIVXVHOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide
• IUPAC Traditional name: N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]-2-phenylacetamide
• Synonyms: N,N-dimethyl-2-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.398697
• LogD (pH = 7.4): 3.3986974
• Log P: 3.3986974
• Molar Refractivity: 102.0718 cm^3
• Polarizability: 35.798885 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.93
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4