N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 570882
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: n1c(scc1CCNC(=O)c1oc(cc1)CSc1[nH]cnn1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O2S2/c1-10(2)15-20-11(7-24-15)5-6-17-14(22)13-4-3-12(23-13)8-25-16-18-9-19-21-16/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: LMZROWPZJDFBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.83421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7928838
• LogD (pH = 7.4): 1.7803317
• Log P: 1.7944804
• Molar Refractivity: 100.1608 cm^3
• Polarizability: 37.05926 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.9
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8