N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 625699
• Molecular Formular: C24H22ClFN6OS
• Molecular Mass: 496.9874832
• Monoisotopic Mass: 496.12483625
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nccc2)ccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H22ClFN6OS/c1-17(25)16-34-24-30-29-22(32(24)21-8-6-20(26)7-9-21)10-12-27-23(33)19-5-2-4-18(14-19)15-31-13-3-11-28-31/h2-9,11,13-14H,1,10,12,15-16H2,(H,27,33)
• InChIKey: SBZGMRSCUPCYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -8.46
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 156.8834 cm^3
• Polarizability: 50.665775 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.920076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.200608
• LogD (pH = 7.4): 4.200755
• Log P: 4.200757