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

• ChemBase ID: 576172
• Molecular Formular: C21H27ClN4OS
• Molecular Mass: 418.98328
• Monoisotopic Mass: 418.15941018
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CC1)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C21H27ClN4OS/c1-14(23-20(27)16-10-11-16)19-24-25-21(28-13-15-6-3-2-4-7-15)26(19)18-9-5-8-17(22)12-18/h5,8-9,12,14-16H,2-4,6-7,10-11,13H2,1H3,(H,23,27)
• InChIKey: LYGUUHNSZUIZOJ-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}cyclopropanecarboxamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• Synonyms: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.069305
• LogD (pH = 7.4): 5.0693135
• Log P: 5.069318
• Molar Refractivity: 126.1911 cm^3
• Polarizability: 45.159897 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: 4.03
• LOG S: -7.14
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7