N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 860280
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C19H22N4OS/c1-15-10-12-25-18(15)14-22(2)19(24)17-13-23(21-20-17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11,14H2,1-2H3
• InChIKey: BRKCIOVQZGCQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3125515
• LogD (pH = 7.4): 4.3125515
• Log P: 4.3125515
• Molar Refractivity: 112.3305 cm^3
• Polarizability: 37.755116 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.81
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7