2-(1H-pyrazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}butanamide

• ChemBase ID: 782000
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1(c(c[nH]n1)CNC(=O)C(n1nccc1)CC)c1sccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H17N5OS/c1-2-12(20-7-4-6-18-20)15(21)16-9-11-10-17-19-14(11)13-5-3-8-22-13/h3-8,10,12H,2,9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: IVVSNQVKYIUVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2258615
• LogD (pH = 7.4): 2.2259881
• Log P: 2.22599
• Molar Refractivity: 96.7369 cm^3
• Polarizability: 33.568882 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -2.9
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6