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

• ChemBase ID: 615701
• Molecular Formular: C22H29ClN4OS
• Molecular Mass: 433.00986
• Monoisotopic Mass: 432.17506025
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CCC=C)C)c1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C22H29ClN4OS/c1-3-4-13-20(28)24-16(2)21-25-26-22(29-15-17-9-6-5-7-10-17)27(21)19-12-8-11-18(23)14-19/h3,8,11-12,14,16-17H,1,4-7,9-10,13,15H2,2H3,(H,24,28)
• InChIKey: JKSADICZNIGJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.566556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.575194
• LogD (pH = 7.4): 5.575204
• Log P: 5.5752068
• Molar Refractivity: 132.6649 cm^3
• Polarizability: 47.486076 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -7.72
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9