N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)pent-4-enamide

• ChemBase ID: 621077
• Molecular Formular: C21H27FN4OS
• Molecular Mass: 402.5286832
• Monoisotopic Mass: 402.18896072
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C21H27FN4OS/c1-2-3-9-20(27)23-14-19-24-25-21(28-15-16-7-5-4-6-8-16)26(19)18-12-10-17(22)11-13-18/h2,10-13,16H,1,3-9,14-15H2,(H,23,27)
• InChIKey: MXMTXFABDYKRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.893932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.545085
• LogD (pH = 7.4): 4.5450983
• Log P: 4.5450997
• Molar Refractivity: 123.5826 cm^3
• Polarizability: 43.4332 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -6.7
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9