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

• ChemBase ID: 339360
• Molecular Formular: C24H31FN6OS
• Molecular Mass: 470.6059432
• Monoisotopic Mass: 470.22640886
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C24H31FN6OS/c1-17-14-18(2)30(29-17)13-12-23(32)26-15-22-27-28-24(33-16-19-6-4-3-5-7-19)31(22)21-10-8-20(25)9-11-21/h8-11,14,19H,3-7,12-13,15-16H2,1-2H3,(H,26,32)
• InChIKey: OMEIHJDLBNFAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.9297535
• Log P: 3.9297936
• Molar Refractivity: 152.5525 cm^3
• Polarizability: 49.929615 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.776539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.926748

供应商提供(Chembridge)

• Log P: 3.76
• LOG S: -8.17
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1