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

• ChemBase ID: 818285
• Molecular Formular: C27H33FN4O4S
• Molecular Mass: 528.6387232
• Monoisotopic Mass: 528.22065478
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(c(c(c1)OC)OC)OC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(CC(=O)NCc2nnc(n2c2ccc(cc2)F)SCC2CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C27H33FN4O4S/c1-34-22-13-19(14-23(35-2)26(22)36-3)15-25(33)29-16-24-30-31-27(37-17-18-7-5-4-6-8-18)32(24)21-11-9-20(28)10-12-21/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)
• InChIKey: SPBZSDQMJCEUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.527425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6207256
• LogD (pH = 7.4): 4.6207376
• Log P: 4.6207404
• Molar Refractivity: 153.8211 cm^3
• Polarizability: 55.323513 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.4
• LOG S: -7.7
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8