N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 408540
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nnn(c1)CCC(=O)Nc1c(ccc(c1)C)C)c1c(ccs1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C18H20N4OS/c1-12-4-5-13(2)15(10-12)19-17(23)6-8-22-11-16(20-21-22)18-14(3)7-9-24-18/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,23)
• InChIKey: LCIQIGWOEZOONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-(2,5-dimethylphenyl)-3-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5200152
• LogD (pH = 7.4): 4.5200157
• Log P: 4.5200157
• Molar Refractivity: 109.1574 cm^3
• Polarizability: 37.480587 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: 3.75
• LOG S: -4.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5