N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 592053
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(n1nccc1NC(=O)c1ccc(o1)CSc1nnc[nH]1)CC
• InChI: InChI=1S/C15H18N6O2S/c1-3-10(2)21-13(6-7-18-21)19-14(22)12-5-4-11(23-12)8-24-15-16-9-17-20-15/h4-7,9-10H,3,8H2,1-2H3,(H,19,22)(H,16,17,20)
• InChIKey: XKHZAJDVFDBMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(sec-butyl)pyrazol-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.83305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5563413
• LogD (pH = 7.4): 1.5426456
• Log P: 1.556768
• Molar Refractivity: 105.927 cm^3
• Polarizability: 34.41474 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.52
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 7