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

• ChemBase ID: 758282
• Molecular Formular: C24H29ClN4O3S
• Molecular Mass: 489.03006
• Monoisotopic Mass: 488.16488949
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1oc(cc1)COC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-16(26-23(30)21-12-11-20(32-21)14-31-2)22-27-28-24(33-15-17-7-4-3-5-8-17)29(22)19-10-6-9-18(25)13-19/h6,9-13,16-17H,3-5,7-8,14-15H2,1-2H3,(H,26,30)
• InChIKey: HIDOUVHBBKUEET-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9997077
• LogD (pH = 7.4): 4.99972
• Log P: 4.9997206
• Molar Refractivity: 143.2979 cm^3
• Polarizability: 51.005665 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.51
• LOG S: -8.16
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8