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

• ChemBase ID: 421097
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c1([nH]nc(c1)CNC(=O)c1oc(cc1)CSc1[nH]cnn1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H20N6O2S/c1-16(2,3)13-6-10(20-21-13)7-17-14(23)12-5-4-11(24-12)8-25-15-18-9-19-22-15/h4-6,9H,7-8H2,1-3H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: AZSNGKKINOLADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834154
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3008507
• LogD (pH = 7.4): 1.2872428
• Log P: 1.3013295
• Molar Refractivity: 98.8417 cm^3
• Polarizability: 36.06667 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -2.6
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 7