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

• ChemBase ID: 492893
• Molecular Formular: C22H29ClN4OS
• Molecular Mass: 433.00986
• Monoisotopic Mass: 432.17506025
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(SCC2CCCCC2)nnc1C(NC(=O)C1CCC1)C
• InChI: InChI=1S/C22H29ClN4OS/c1-15(24-21(28)17-9-5-10-17)20-25-26-22(29-14-16-7-3-2-4-8-16)27(20)19-12-6-11-18(23)13-19/h6,11-13,15-17H,2-5,7-10,14H2,1H3,(H,24,28)
• InChIKey: KZCIOWPNVREGCP-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}cyclobutanecarboxamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide
• Synonyms: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5138736
• LogD (pH = 7.4): 5.5138826
• Log P: 5.5138865
• Molar Refractivity: 130.7921 cm^3
• Polarizability: 47.000233 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -7.54
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7