N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[3-(thiophen-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 777390
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: n1c(cnn1CCC)NC(=O)Cn1nc(c2cscc2)cc1
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ccc(n1)c1cscc1
• InChI: InChI=1S/C14H16N6OS/c1-2-5-20-15-8-13(18-20)16-14(21)9-19-6-3-12(17-19)11-4-7-22-10-11/h3-4,6-8,10H,2,5,9H2,1H3,(H,16,18,21)
• InChIKey: JZMWTAKNYJRQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[3-(thiophen-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-propyl-1,2,3-triazol-4-yl)-2-[3-(thiophen-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-[3-(3-thienyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3527887
• LogD (pH = 7.4): 2.3527012
• Log P: 2.3528566
• Molar Refractivity: 108.6114 cm^3
• Polarizability: 32.603344 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.47
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6