4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 616687
• Molecular Formular: C25H27ClN6S2
• Molecular Mass: 511.10508
• Monoisotopic Mass: 510.14271457
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2n(c3nccs3)ccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccn1c1nccs1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN6S2/c1-2-11-32-23(28-29-25(32)34-18-19-5-3-6-21(26)16-19)20-8-13-30(14-9-20)17-22-7-4-12-31(22)24-27-10-15-33-24/h2-7,10,12,15-16,20H,1,8-9,11,13-14,17-18H2
• InChIKey: ZOPMXNQJJDQOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4639688
• LogD (pH = 7.4): 5.229892
• Log P: 5.9451833
• Molar Refractivity: 154.0784 cm^3
• Polarizability: 54.36313 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.34
• LOG S: -7.52
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9