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

• ChemBase ID: 522096
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: n1c(cnn1CCC)NC(=O)Cn1ncc(c1)c1cscc1
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ncc(c1)c1cscc1
• InChI: InChI=1S/C14H16N6OS/c1-2-4-20-16-7-13(18-20)17-14(21)9-19-8-12(6-15-19)11-3-5-22-10-11/h3,5-8,10H,2,4,9H2,1H3,(H,17,18,21)
• InChIKey: GEYOFZXYLASWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.29
• Polar Surface Area: 77.63 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.826721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9669596
• LogD (pH = 7.4): 1.9668512
• Log P: 1.9670062
• Molar Refractivity: 108.9834 cm^3
• Polarizability: 32.600048 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6