N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide

• ChemBase ID: 848358
• Molecular Formular: C18H17ClN4O3S
• Molecular Mass: 404.87058
• Monoisotopic Mass: 404.0709891
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cocc2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C18H17ClN4O3S/c1-12(19)11-27-18-22-21-16(9-20-17(24)13-7-8-26-10-13)23(18)14-3-5-15(25-2)6-4-14/h3-8,10H,1,9,11H2,2H3,(H,20,24)
• InChIKey: HWCXZKQHQVCNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6512697
• LogD (pH = 7.4): 2.6512833
• Log P: 2.6512835
• Molar Refractivity: 117.4282 cm^3
• Polarizability: 40.41511 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -5.5
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7